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IBS-ZINC00524994

 MMsINC code: MMs01746133
Type: Neutral
Formula: C16H15ClN4S
SMILES:   Clc1ccc(cc1)-c1nnc(SCc2ccccc2C)n1N
InChI:   InChI=1/C16H15ClN4S/c1-11-4-2-3-5-13(11)10-22-16-20-19-15(21(16)18)12-6-8-14(17)9-7-12/h2-9H,10,18H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3042 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: 0.0514677  Sterimol/B1: 2.24167  Sterimol/B2: 2.39964  Sterimol/B3: 4.56194
  Sterimol/B4: 5.50806  Sterimol/L: 19.3867 
 
 Surface and Volume Properties
  Accessible surface: 565.592  Positive charged surface: 270.127  Negative charged surface: 295.465  Volume: 300.625
  Hydrophobic surface: 445.241  Hydrophilic surface: 120.351
 
 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.