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NCID-ZINC04958403

 MMsINC code: MMs02418605
Type: Neutral
Formula: C32H26N2O5S
SMILES:   S(C(c1ccccc1)(c1ccccc1)c1ccccc1)CC(NC(=O)CN1C(=O)c2c(cccc2)C
1=O)C(O)=O
InChI:   InChI=1/C32H26N2O5S/c35-28(20-34-29(36)25-18-10-11-19-26(25)30(34)37)33-27(31(38)39)21-40-32(22-12-4-1-5-13-22,23-14-6-2-7-15-23)24-16-8-3-9-17-24/h1-19,27H,20-21H2,(H,33,35)(H,38,39)/t27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 550.635 g/mol  logS: -8.39872  SlogP: 4.8888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141248  Sterimol/B1: 2.52571  Sterimol/B2: 5.38486  Sterimol/B3: 6.26163
  Sterimol/B4: 10.8689  Sterimol/L: 20.0161 
 
 Surface and Volume Properties
  Accessible surface: 831.715  Positive charged surface: 455.351  Negative charged surface: 376.364  Volume: 507.125
  Hydrophobic surface: 628.919  Hydrophilic surface: 202.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02418606
NCID-ZINC04958403