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ASINEX-ZINC00148062

 MMsINC code: MMs00082539
Type: Neutral
Formula: C13H14N2OS
SMILES:   s1c2CCCCc2c2c1N=C1N(CCC1)C2=O
InChI:   InChI=1/C13H14N2OS/c16-13-11-8-4-1-2-5-9(8)17-12(11)14-10-6-3-7-15(10)13/h1-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.1666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.334 g/mol  logS: -3.37181  SlogP: 2.90644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036592  Sterimol/B1: 2.54906  Sterimol/B2: 2.55724  Sterimol/B3: 3.33425
  Sterimol/B4: 5.91636  Sterimol/L: 13.8795 
 
 Surface and Volume Properties
  Accessible surface: 435.625  Positive charged surface: 306.995  Negative charged surface: 128.63  Volume: 225.625
  Hydrophobic surface: 381.1  Hydrophilic surface: 54.525
 
 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.