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NCID-ZINC05119217

 MMsINC code: MMs02442738
Type: Neutral
Formula: C29H27NO2S
SMILES:   S(C(c1ccccc1)(c1ccccc1)c1ccccc1)CCNC(OCc1ccccc1)=O
InChI:   InChI=1/C29H27NO2S/c31-28(32-23-24-13-5-1-6-14-24)30-21-22-33-29(25-15-7-2-8-16-25,26-17-9-3-10-18-26)27-19-11-4-12-20-27/h1-20H,21-23H2,(H,30,31)

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Potential Energy
Epot(MMFF94)=141.844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.606 g/mol  logS: -7.90341  SlogP: 7.216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116915  Sterimol/B1: 4.13971  Sterimol/B2: 5.89132  Sterimol/B3: 6.12644
  Sterimol/B4: 6.3477  Sterimol/L: 20.7894 
 
 Surface and Volume Properties
  Accessible surface: 773.911  Positive charged surface: 452.12  Negative charged surface: 321.791  Volume: 455.5
  Hydrophobic surface: 688.833  Hydrophilic surface: 85.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.