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CHEMBRIDGE-ZINC00432754

 MMsINC code: MMs00613136
Type: Neutral
Formula: C13H14N2OS
SMILES:   s1c2CCCc2c2c1N=C1N(CCCC1)C2=O
InChI:   InChI=1/C13H14N2OS/c16-13-11-8-4-3-5-9(8)17-12(11)14-10-6-1-2-7-15(10)13/h1-7H2

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Potential Energy
Epot(MMFF94)=45.5815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.334 g/mol  logS: -3.05836  SlogP: 2.90644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364303  Sterimol/B1: 2.56928  Sterimol/B2: 3.2204  Sterimol/B3: 4.18069
  Sterimol/B4: 4.35404  Sterimol/L: 13.6139 
 
 Surface and Volume Properties
  Accessible surface: 441.839  Positive charged surface: 309.236  Negative charged surface: 132.603  Volume: 227.375
  Hydrophobic surface: 390.48  Hydrophilic surface: 51.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.