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NCID-ZINC05023338

 MMsINC code: MMs02429231
Type: Neutral
Formula: C31H36N2O5S
SMILES:   S(Cc1ccccc1)CC(NC(OCc1ccccc1)=O)C(=O)NC(CC(C)C)C(OCc1ccccc1)
=O
InChI:   InChI=1/C31H36N2O5S/c1-23(2)18-27(30(35)37-19-24-12-6-3-7-13-24)32-29(34)28(22-39-21-26-16-10-5-11-17-26)33-31(36)38-20-25-14-8-4-9-15-25/h3-17,23,27-28H,18-22H2,1-2H3,(H,32,34)(H,33,36)/t27-,28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 548.704 g/mol  logS: -8.27567  SlogP: 6.2883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442905  Sterimol/B1: 3.92811  Sterimol/B2: 4.8103  Sterimol/B3: 4.95576
  Sterimol/B4: 10.4142  Sterimol/L: 22.5891 
 
 Surface and Volume Properties
  Accessible surface: 954.083  Positive charged surface: 597.506  Negative charged surface: 356.577  Volume: 538.5
  Hydrophobic surface: 790.69  Hydrophilic surface: 163.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.