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ASINEX-ZINC02060668

 MMsINC code: MMs00261976
Type: Neutral
Formula: C16H10ClNO5S
SMILES:   Clc1ccc([N+](=O)[O-])cc1S(Oc1c2c(ccc1)cccc2)(=O)=O
InChI:   InChI=1/C16H10ClNO5S/c17-14-9-8-12(18(19)20)10-16(14)24(21,22)23-15-7-3-5-11-4-1-2-6-13(11)15/h1-10H

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Potential Energy
Epot(MMFF94)=109.069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.777 g/mol  logS: -6.88461  SlogP: 4.1691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644088  Sterimol/B1: 3.53881  Sterimol/B2: 3.61916  Sterimol/B3: 4.48357
  Sterimol/B4: 4.97534  Sterimol/L: 15.7082 
 
 Surface and Volume Properties
  Accessible surface: 505.831  Positive charged surface: 189.392  Negative charged surface: 310.903  Volume: 284.875
  Hydrophobic surface: 365.864  Hydrophilic surface: 139.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.