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ENAMINE-ZINC03138791

 MMsINC code: MMs01291127
Type: Neutral
Formula: C13H8Cl2N2O8S2
SMILES:   Clc1ccc(S(=O)(=O)CS(=O)(=O)c2cc([N+](=O)[O-])c(Cl)cc2)cc1[N+
](=O)[O-]
InChI:   InChI=1/C13H8Cl2N2O8S2/c14-10-3-1-8(5-12(10)16(18)19)26(22,23)7-27(24,25)9-2-4-11(15)13(6-9)17(20)21/h1-6H,7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.251 g/mol  logS: -6.21514  SlogP: 3.0149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136891  Sterimol/B1: 2.9445  Sterimol/B2: 3.60703  Sterimol/B3: 5.53048
  Sterimol/B4: 6.19078  Sterimol/L: 16.4138 
 
 Surface and Volume Properties
  Accessible surface: 575.174  Positive charged surface: 153.473  Negative charged surface: 421.701  Volume: 312
  Hydrophobic surface: 335.1  Hydrophilic surface: 240.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.