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OTAVA-ZINC01933572

 MMsINC code: MMs02569357
Type: Neutral
Formula: C20H22N2O2S
SMILES:   s1c2c(CCCC2)c(C(=O)N2CCCC2)c1NC(=O)c1ccccc1
InChI:   InChI=1/C20H22N2O2S/c23-18(14-8-2-1-3-9-14)21-19-17(20(24)22-12-6-7-13-22)15-10-4-5-11-16(15)25-19/h1-3,8-9H,4-7,10-13H2,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.474 g/mol  logS: -5.00121  SlogP: 4.11514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801248  Sterimol/B1: 3.9124  Sterimol/B2: 4.22919  Sterimol/B3: 4.49363
  Sterimol/B4: 7.36076  Sterimol/L: 16.1466 
 
 Surface and Volume Properties
  Accessible surface: 603.319  Positive charged surface: 391.785  Negative charged surface: 211.534  Volume: 338.5
  Hydrophobic surface: 547.409  Hydrophilic surface: 55.91
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.