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ENAMINE-ZINC03190982

 MMsINC code: MMs01301162
Type: Neutral
Formula: C10H13ClN2O6S2
SMILES:   ClCCCCS(=O)(=O)NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C10H13ClN2O6S2/c11-7-3-4-8-20(16,17)12-21(18,19)10-6-2-1-5-9(10)13(14)15/h1-2,5-6,12H,3-4,7-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-12.0066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.807 g/mol  logS: -3.68764  SlogP: 1.2219  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0766868  Sterimol/B1: 3.12035  Sterimol/B2: 3.12415  Sterimol/B3: 4.50668
  Sterimol/B4: 6.16413  Sterimol/L: 15.7549 
 
 Surface and Volume Properties
  Accessible surface: 519.694  Positive charged surface: 223.144  Negative charged surface: 296.551  Volume: 266.5
  Hydrophobic surface: 275.064  Hydrophilic surface: 244.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.