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CHEMBRIDGE-ZINC00142188

 MMsINC code: MMs00591126
Type: Neutral
Formula: C13H14N2OS
SMILES:   S(Cc1ccc(cc1)C)C=1NC(=O)C=C(N=1)C
InChI:   InChI=1/C13H14N2OS/c1-9-3-5-11(6-4-9)8-17-13-14-10(2)7-12(16)15-13/h3-7H,8H2,1-2H3,(H,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.90243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.334 g/mol  logS: -4.26242  SlogP: 2.88422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584288  Sterimol/B1: 3.61704  Sterimol/B2: 3.61843  Sterimol/B3: 4.16126
  Sterimol/B4: 4.32079  Sterimol/L: 15.3165 
 
 Surface and Volume Properties
  Accessible surface: 490.594  Positive charged surface: 281.853  Negative charged surface: 208.741  Volume: 239
  Hydrophobic surface: 363.426  Hydrophilic surface: 127.168
 
 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.