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IBS-ZINC05025268

 MMsINC code: MMs01913419
Type: Neutral
Formula: C15H12ClN5O2S
SMILES:   Clc1ccccc1-c1nnc(SCc2ccc([N+](=O)[O-])cc2)n1N
InChI:   InChI=1/C15H12ClN5O2S/c16-13-4-2-1-3-12(13)14-18-19-15(20(14)17)24-9-10-5-7-11(8-6-10)21(22)23/h1-8H,9,17H2

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Potential Energy
Epot(MMFF94)=94.2935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.813 g/mol  logS: -7.56453  SlogP: 3.7792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335343  Sterimol/B1: 2.62504  Sterimol/B2: 3.56473  Sterimol/B3: 3.68471
  Sterimol/B4: 6.24592  Sterimol/L: 19.5036 
 
 Surface and Volume Properties
  Accessible surface: 578.381  Positive charged surface: 254.593  Negative charged surface: 323.789  Volume: 303.75
  Hydrophobic surface: 380.734  Hydrophilic surface: 197.647
 
 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.