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IFLAB-ZINC02711836

 MMsINC code: MMs01998876
Type: Neutral
Formula: C16H14ClN3O4S2
SMILES:   Clc1ccc(S(=O)(=O)N2CCN=C2SCc2cc([N+](=O)[O-])ccc2)cc1
InChI:   InChI=1/C16H14ClN3O4S2/c17-13-4-6-15(7-5-13)26(23,24)19-9-8-18-16(19)25-11-12-2-1-3-14(10-12)20(21)22/h1-7,10H,8-9,11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.89 g/mol  logS: -6.28794  SlogP: 3.8083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0902468  Sterimol/B1: 2.98578  Sterimol/B2: 5.10724  Sterimol/B3: 5.14628
  Sterimol/B4: 7.47113  Sterimol/L: 15.2004 
 
 Surface and Volume Properties
  Accessible surface: 615.558  Positive charged surface: 280.756  Negative charged surface: 334.802  Volume: 335.5
  Hydrophobic surface: 447.157  Hydrophilic surface: 168.401
 
 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.