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ASINEX-ZINC03893044

 MMsINC code: MMs00292120
Type: Neutral
Formula: C19H18N2O2S
SMILES:   S(c1c(n(nc1C)C(=O)c1ccc(OC)cc1)C)c1ccccc1
InChI:   InChI=1/C19H18N2O2S/c1-13-18(24-17-7-5-4-6-8-17)14(2)21(20-13)19(22)15-9-11-16(23-3)12-10-15/h4-12H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.431 g/mol  logS: -5.39256  SlogP: 4.34824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0987527  Sterimol/B1: 2.17194  Sterimol/B2: 2.55717  Sterimol/B3: 6.36566
  Sterimol/B4: 7.20434  Sterimol/L: 17.7226 
 
 Surface and Volume Properties
  Accessible surface: 588.382  Positive charged surface: 349.897  Negative charged surface: 238.486  Volume: 325
  Hydrophobic surface: 541.458  Hydrophilic surface: 46.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.