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ASINEX-ZINC00371911

 MMsINC code: MMs00125579
Type: Neutral
Formula: C7H12N2S
SMILES:   s1cc(nc1NC(C)C)C
InChI:   InChI=1/C7H12N2S/c1-5(2)8-7-9-6(3)4-10-7/h4-5H,1-3H3,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.99139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.253 g/mol  logS: -1.62052  SlogP: 2.27182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748564  Sterimol/B1: 2.56594  Sterimol/B2: 2.92074  Sterimol/B3: 3.3408
  Sterimol/B4: 4.11329  Sterimol/L: 11.7435 
 
 Surface and Volume Properties
  Accessible surface: 363.522  Positive charged surface: 229.056  Negative charged surface: 134.466  Volume: 157.5
  Hydrophobic surface: 279.065  Hydrophilic surface: 84.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.