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NCID-ZINC01649723

 MMsINC code: MMs02289646
Type: Neutral
Formula: C12H12N2OS
SMILES:   S(C)C=1NC(=O)/C(/N=1)=C/c1ccc(cc1)C
InChI:   InChI=1/C12H12N2OS/c1-8-3-5-9(6-4-8)7-10-11(15)14-12(13-10)16-2/h3-7H,1-2H3,(H,13,14,15)/b10-7-

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Potential Energy
Epot(MMFF94)=41.9196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.307 g/mol  logS: -4.25506  SlogP: 2.18472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132422  Sterimol/B1: 2.47281  Sterimol/B2: 2.52123  Sterimol/B3: 4.39561
  Sterimol/B4: 5.90217  Sterimol/L: 12.8576 
 
 Surface and Volume Properties
  Accessible surface: 444.15  Positive charged surface: 235.187  Negative charged surface: 208.963  Volume: 221.25
  Hydrophobic surface: 303.025  Hydrophilic surface: 141.125
 
 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.