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NCID-ZINC01849717

 MMsINC code: MMs02371472
Type: Neutral
Formula: C10H5ClN4O4S
SMILES:   Clc1nc(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ncc1
InChI:   InChI=1/C10H5ClN4O4S/c11-9-3-4-12-10(13-9)20-8-2-1-6(14(16)17)5-7(8)15(18)19/h1-5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.0556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.693 g/mol  logS: -6.36075  SlogP: 3.0976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170195  Sterimol/B1: 2.38979  Sterimol/B2: 3.75538  Sterimol/B3: 5.56069
  Sterimol/B4: 6.29901  Sterimol/L: 13.4968 
 
 Surface and Volume Properties
  Accessible surface: 460.448  Positive charged surface: 147.618  Negative charged surface: 312.83  Volume: 230.125
  Hydrophobic surface: 255.474  Hydrophilic surface: 204.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.