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ENAMINE-ZINC04206577

 MMsINC code: MMs01534318
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.1714 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: 0.0994992  Sterimol/B1: 2.00868  Sterimol/B2: 3.47133  Sterimol/B3: 4.28869
  Sterimol/B4: 4.84147  Sterimol/L: 12.7559 
 
 Surface and Volume Properties
  Accessible surface: 400.172  Positive charged surface: 255.377  Negative charged surface: 144.795  Volume: 190.75
  Hydrophobic surface: 338.574  Hydrophilic surface: 61.598
 
 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:


MMs01534317
ENAMINE-ZINC04206577