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IBS-ZINC00531634

 MMsINC code: MMs01747977
Type: Neutral
Formula: C16H15ClN4S
SMILES:   Clc1ccc(cc1)-c1nnc(SCc2cc(ccc2)C)n1N
InChI:   InChI=1/C16H15ClN4S/c1-11-3-2-4-12(9-11)10-22-16-20-19-15(21(16)18)13-5-7-14(17)8-6-13/h2-9H,10,18H2,1H3

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Potential Energy
Epot(MMFF94)=75.1535 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: 0.0443406  Sterimol/B1: 2.28282  Sterimol/B2: 2.33527  Sterimol/B3: 4.79285
  Sterimol/B4: 5.06983  Sterimol/L: 19.3706 
 
 Surface and Volume Properties
  Accessible surface: 577.957  Positive charged surface: 281.724  Negative charged surface: 296.233  Volume: 302.5
  Hydrophobic surface: 452.809  Hydrophilic surface: 125.148
 
 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.