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ENAMINE-ZINC01291448

 MMsINC code: MMs01239608
Type: Neutral
Formula: C16H15ClN4S
SMILES:   Clc1ccc(cc1)CSc1nnc(n1N)-c1ccc(cc1)C
InChI:   InChI=1/C16H15ClN4S/c1-11-2-6-13(7-3-11)15-19-20-16(21(15)18)22-10-12-4-8-14(17)9-5-12/h2-9H,10,18H2,1H3

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Potential Energy
Epot(MMFF94)=66.5198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.843 g/mol  logS: -7.24822  SlogP: 4.17942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308902  Sterimol/B1: 3.61761  Sterimol/B2: 3.62926  Sterimol/B3: 3.66957
  Sterimol/B4: 4.09323  Sterimol/L: 20.2883 
 
 Surface and Volume Properties
  Accessible surface: 583.112  Positive charged surface: 292.35  Negative charged surface: 290.762  Volume: 301.125
  Hydrophobic surface: 457.074  Hydrophilic surface: 126.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.