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NCID-ZINC01573693

 MMsINC code: MMs02233049
Type: Neutral
Formula: C12H12N2OS2
SMILES:   s1c2cc(NC(=O)C)ccc2nc1SCC=C
InChI:   InChI=1/C12H12N2OS2/c1-3-6-16-12-14-10-5-4-9(13-8(2)15)7-11(10)17-12/h3-5,7H,1,6H2,2H3,(H,13,15)

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Potential Energy
Epot(MMFF94)=37.2618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.373 g/mol  logS: -4.39881  SlogP: 3.5328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201777  Sterimol/B1: 2.8428  Sterimol/B2: 2.91937  Sterimol/B3: 3.9381
  Sterimol/B4: 4.52411  Sterimol/L: 17.3737 
 
 Surface and Volume Properties
  Accessible surface: 494.225  Positive charged surface: 259.757  Negative charged surface: 234.467  Volume: 239.5
  Hydrophobic surface: 325.605  Hydrophilic surface: 168.62
 
 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.