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OTAVA-ZINC01933586

 MMsINC code: MMs02569366
Type: Neutral
Formula: C24H30N2O2S
SMILES:   s1c2c(CCCC2)c(C(=O)N(CC)C2CCCCC2)c1NC(=O)c1ccccc1
InChI:   InChI=1/C24H30N2O2S/c1-2-26(18-13-7-4-8-14-18)24(28)21-19-15-9-10-16-20(19)29-23(21)25-22(27)17-11-5-3-6-12-17/h3,5-6,11-12,18H,2,4,7-10,13-16H2,1H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.0335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.582 g/mol  logS: -6.24718  SlogP: 5.67394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112418  Sterimol/B1: 2.45781  Sterimol/B2: 5.93015  Sterimol/B3: 6.64918
  Sterimol/B4: 7.45035  Sterimol/L: 16.0963 
 
 Surface and Volume Properties
  Accessible surface: 651.995  Positive charged surface: 440.627  Negative charged surface: 211.368  Volume: 408.125
  Hydrophobic surface: 597.006  Hydrophilic surface: 54.989
 
 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.