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NCID-ZINC04934652

 MMsINC code: MMs02417291
Type: Neutral
Formula: C34H30N2O7S
SMILES:   S1c2c(Oc3c1cccc3C(=O)NC(Cc1ccccc1)C(OC)=O)c(ccc2)C(=O)NC(Cc1
ccccc1)C(OC)=O
InChI:   InChI=1/C34H30N2O7S/c1-41-33(39)25(19-21-11-5-3-6-12-21)35-31(37)23-15-9-17-27-29(23)43-30-24(16-10-18-28(30)44-27)32(38)36-26(34(40)42-2)20-22-13-7-4-8-14-22/h3-18,25-26H,19-20H2,1-2H3,(H,35,37)(H,36,38)/t25-,26+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 610.687 g/mol  logS: -8.95072  SlogP: 4.97164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.555219  Sterimol/B1: 2.13108  Sterimol/B2: 2.56255  Sterimol/B3: 10.6601
  Sterimol/B4: 11.3309  Sterimol/L: 12.9385 
 
 Surface and Volume Properties
  Accessible surface: 888.639  Positive charged surface: 558.577  Negative charged surface: 330.063  Volume: 563.75
  Hydrophobic surface: 772.07  Hydrophilic surface: 116.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.