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ASINEX-ZINC00914905

 MMsINC code: MMs00217804
Type: Neutral
Formula: C13H16N2OS
SMILES:   s1c2CCCCc2c2c1N=CN(CCC)C2=O
InChI:   InChI=1/C13H16N2OS/c1-2-7-15-8-14-12-11(13(15)16)9-5-3-4-6-10(9)17-12/h8H,2-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.6954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.35 g/mol  logS: -3.56454  SlogP: 3.15244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439939  Sterimol/B1: 2.55867  Sterimol/B2: 2.96087  Sterimol/B3: 3.17153
  Sterimol/B4: 5.9874  Sterimol/L: 14.3178 
 
 Surface and Volume Properties
  Accessible surface: 453.067  Positive charged surface: 319.278  Negative charged surface: 133.789  Volume: 238.5
  Hydrophobic surface: 372.921  Hydrophilic surface: 80.146
 
 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.