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ENAMINE-ZINC05658479

 MMsINC code: MMs01631216
Type: Neutral
Formula: C11H14N4S
SMILES:   S=C(Nc1cc2[nH]ncc2cc1)NC(C)C
InChI:   InChI=1/C11H14N4S/c1-7(2)13-11(16)14-9-4-3-8-6-12-15-10(8)5-9/h3-7H,1-2H3,(H,12,15)(H2,13,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.327 g/mol  logS: -3.58197  SlogP: 2.2577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309362  Sterimol/B1: 2.50521  Sterimol/B2: 2.76115  Sterimol/B3: 3.89309
  Sterimol/B4: 5.78857  Sterimol/L: 14.5794 
 
 Surface and Volume Properties
  Accessible surface: 453.432  Positive charged surface: 288.414  Negative charged surface: 159.359  Volume: 223
  Hydrophobic surface: 272.118  Hydrophilic surface: 181.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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.