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ENAMINE-ZINC00527426

 MMsINC code: MMs01232609
Type: Neutral
Formula: C16H15ClN4S
SMILES:   Clc1ccccc1-c1nnc(SCc2ccccc2C)n1N
InChI:   InChI=1/C16H15ClN4S/c1-11-6-2-3-7-12(11)10-22-16-20-19-15(21(16)18)13-8-4-5-9-14(13)17/h2-9H,10,18H2,1H3

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Potential Energy
Epot(MMFF94)=77.5883 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: 0.0400017  Sterimol/B1: 2.7064  Sterimol/B2: 2.93541  Sterimol/B3: 3.98296
  Sterimol/B4: 6.04044  Sterimol/L: 18.1791 
 
 Surface and Volume Properties
  Accessible surface: 564.248  Positive charged surface: 284.098  Negative charged surface: 280.15  Volume: 300.375
  Hydrophobic surface: 442.996  Hydrophilic surface: 121.252
 
 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.