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CHEMBRIDGE-ZINC05018640

 MMsINC code: MMs00827531
Type: Neutral
Formula: C12H12N2OS
SMILES:   S1\C(=C/c2cc(ccc2C)C)\C(=O)NC1=N
InChI:   InChI=1/C12H12N2OS/c1-7-3-4-8(2)9(5-7)6-10-11(15)14-12(13)16-10/h3-6H,1-2H3,(H2,13,14,15)/b10-6-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.7382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.307 g/mol  logS: -4.23926  SlogP: 2.44211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317495  Sterimol/B1: 1.969  Sterimol/B2: 2.21305  Sterimol/B3: 2.89251
  Sterimol/B4: 7.73526  Sterimol/L: 12.0676 
 
 Surface and Volume Properties
  Accessible surface: 434.879  Positive charged surface: 242.794  Negative charged surface: 192.085  Volume: 218
  Hydrophobic surface: 262.436  Hydrophilic surface: 172.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.