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CHEMBRIDGE-ZINC00151024

 MMsINC code: MMs00592374
Type: Neutral
Formula: C16H15ClN4S
SMILES:   Clc1ccccc1-c1nnc(SCCc2ccccc2)n1N
InChI:   InChI=1/C16H15ClN4S/c17-14-9-5-4-8-13(14)15-19-20-16(21(15)18)22-11-10-12-6-2-1-3-7-12/h1-9H,10-11,18H2

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Potential Energy
Epot(MMFF94)=70.5938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.843 g/mol  logS: -6.83577  SlogP: 3.64707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415385  Sterimol/B1: 3.31478  Sterimol/B2: 3.83422  Sterimol/B3: 4.15536
  Sterimol/B4: 5.09314  Sterimol/L: 18.4165 
 
 Surface and Volume Properties
  Accessible surface: 578.413  Positive charged surface: 289.216  Negative charged surface: 289.197  Volume: 302.5
  Hydrophobic surface: 453.711  Hydrophilic surface: 124.702
 
 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.