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OTAVA-ZINC01933587

 MMsINC code: MMs02569367
Type: Neutral
Formula: C23H28N2O2S
SMILES:   s1c2c(CCCC2)c(C(=O)N(C)C2CCCCC2)c1NC(=O)c1ccccc1
InChI:   InChI=1/C23H28N2O2S/c1-25(17-12-6-3-7-13-17)23(27)20-18-14-8-9-15-19(18)28-22(20)24-21(26)16-10-4-2-5-11-16/h2,4-5,10-11,17H,3,6-9,12-15H2,1H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.555 g/mol  logS: -5.91997  SlogP: 5.28384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064854  Sterimol/B1: 2.0192  Sterimol/B2: 5.27837  Sterimol/B3: 7.13795
  Sterimol/B4: 7.59503  Sterimol/L: 15.9516 
 
 Surface and Volume Properties
  Accessible surface: 653.443  Positive charged surface: 436.232  Negative charged surface: 217.211  Volume: 390.375
  Hydrophobic surface: 599.11  Hydrophilic surface: 54.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.