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MAYBRIDGE-ZINC01037924

 MMsINC code: MMs02152497
Type: Neutral
Formula: C12H7Cl3N2O5S
SMILES:   Clc1cc(S(=O)(=O)N)cc(Cl)c1Oc1ccc([N+](=O)[O-])cc1Cl
InChI:   InChI=1/C12H7Cl3N2O5S/c13-8-3-6(17(18)19)1-2-11(8)22-12-9(14)4-7(5-10(12)15)23(16,20)21/h1-5H,(H2,16,20,21)

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Potential Energy
Epot(MMFF94)=52.4125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.622 g/mol  logS: -6.3873  SlogP: 3.9947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0797301  Sterimol/B1: 3.24822  Sterimol/B2: 4.74315  Sterimol/B3: 4.75725
  Sterimol/B4: 6.53748  Sterimol/L: 16.1715 
 
 Surface and Volume Properties
  Accessible surface: 543.026  Positive charged surface: 149.873  Negative charged surface: 393.153  Volume: 280.5
  Hydrophobic surface: 328.071  Hydrophilic surface: 214.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02152498
MAYBRIDGE-ZINC01037924