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ASINEX-ZINC00825714

 MMsINC code: MMs00182851
Type: Neutral
Formula: C25H24N2O2S
SMILES:   S1CC(=O)N(Cc2ccccc2)C1c1ccc(cc1)C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C25H24N2O2S/c1-18(20-10-6-3-7-11-20)26-24(29)21-12-14-22(15-13-21)25-27(23(28)17-30-25)16-19-8-4-2-5-9-19/h2-15,18,25H,16-17H2,1H3,(H,26,29)/t18-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.545 g/mol  logS: -6.45561  SlogP: 5.4092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107731  Sterimol/B1: 2.60279  Sterimol/B2: 3.85527  Sterimol/B3: 5.2368
  Sterimol/B4: 8.21008  Sterimol/L: 18.8704 
 
 Surface and Volume Properties
  Accessible surface: 703.621  Positive charged surface: 389.567  Negative charged surface: 314.054  Volume: 405.125
  Hydrophobic surface: 576.206  Hydrophilic surface: 127.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.