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CHEMSTAR-ZINC04502113

 MMsINC code: MMs01112540
Type: Neutral
Formula: C14H12ClN5O4S
SMILES:   Clc1ccc([N+](=O)[O-])cc1\C=N\c1ccc(S(=O)(=O)NC(N)=N)cc1
InChI:   InChI=1/C14H12ClN5O4S/c15-13-6-3-11(20(21)22)7-9(13)8-18-10-1-4-12(5-2-10)25(23,24)19-14(16)17/h1-8H,(H4,16,17,19)/b18-8+

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Potential Energy
Epot(MMFF94)=24.7197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.8 g/mol  logS: -5.40729  SlogP: 2.17057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607159  Sterimol/B1: 3.05029  Sterimol/B2: 3.60774  Sterimol/B3: 5.57999
  Sterimol/B4: 5.62417  Sterimol/L: 17.7754 
 
 Surface and Volume Properties
  Accessible surface: 582.874  Positive charged surface: 255.902  Negative charged surface: 326.972  Volume: 301.875
  Hydrophobic surface: 295.379  Hydrophilic surface: 287.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.