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ENAMINE-ZINC00533212

 MMsINC code: MMs01232721
Type: Neutral
Formula: C16H15ClN4S
SMILES:   Clc1cc(ccc1)-c1nnc(SCc2ccc(cc2)C)n1N
InChI:   InChI=1/C16H15ClN4S/c1-11-5-7-12(8-6-11)10-22-16-20-19-15(21(16)18)13-3-2-4-14(17)9-13/h2-9H,10,18H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5287 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: 0.0299347  Sterimol/B1: 3.40719  Sterimol/B2: 3.8341  Sterimol/B3: 4.27319
  Sterimol/B4: 4.42994  Sterimol/L: 19.2341 
 
 Surface and Volume Properties
  Accessible surface: 576.005  Positive charged surface: 278.112  Negative charged surface: 297.893  Volume: 303
  Hydrophobic surface: 451.602  Hydrophilic surface: 124.403
 
 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.