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ENAMINE-ZINC04206578

 MMsINC code: MMs01534320
Type: Tautomer
Formula: C10H12N2S
SMILES:   s1c2c(nc1C(NC)C)cccc2
InChI:   InChI=1/C10H12N2S/c1-7(11-2)10-12-8-5-3-4-6-9(8)13-10/h3-7,11H,1-2H3/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.2795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.286 g/mol  logS: -1.96952  SlogP: 2.6722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090046  Sterimol/B1: 2.13754  Sterimol/B2: 3.7577  Sterimol/B3: 4.12225
  Sterimol/B4: 4.8879  Sterimol/L: 12.7415 
 
 Surface and Volume Properties
  Accessible surface: 401.213  Positive charged surface: 255.665  Negative charged surface: 145.548  Volume: 190
  Hydrophobic surface: 341.095  Hydrophilic surface: 60.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01534319
ENAMINE-ZINC04206578