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NCID-ZINC05119255

 MMsINC code: MMs02442765
Type: Neutral
Formula: C30H29N3O3S
SMILES:   S(C(c1ccccc1)(c1ccccc1)c1ccccc1)CC(NC(OCc1ccccc1)=O)C(=O)NN
InChI:   InChI=1/C30H29N3O3S/c31-33-28(34)27(32-29(35)36-21-23-13-5-1-6-14-23)22-37-30(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20,27H,21-22,31H2,(H,32,35)(H,33,34)/t27-/m1/s1

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Potential Energy
Epot(MMFF94)=189.703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 511.646 g/mol  logS: -8.1619  SlogP: 5.5745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163525  Sterimol/B1: 5.01416  Sterimol/B2: 5.16952  Sterimol/B3: 6.09054
  Sterimol/B4: 9.57189  Sterimol/L: 18.0795 
 
 Surface and Volume Properties
  Accessible surface: 833.47  Positive charged surface: 476.954  Negative charged surface: 356.515  Volume: 493.625
  Hydrophobic surface: 655.323  Hydrophilic surface: 178.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.