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MAYBRIDGE-ZINC04300110

 MMsINC code: MMs02163741
Type: Ionized
Formula: C12H7Cl2N2O4S2-
SMILES:   Clc1cc(Sc2ccc(S(=O)([O-])=[NH])cc2[N+](=O)[O-])ccc1Cl
InChI:   InChI=1/C12H7Cl2N2O4S2/c13-9-3-1-7(5-10(9)14)21-12-4-2-8(22(15,19)20)6-11(12)16(17)18/h1-6H,(H-,15,19,20)/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.236 g/mol  logS: -6.73995  SlogP: 4.0244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123349  Sterimol/B1: 3.77001  Sterimol/B2: 3.99172  Sterimol/B3: 4.47491
  Sterimol/B4: 5.82913  Sterimol/L: 15.0116 
 
 Surface and Volume Properties
  Accessible surface: 532.08  Positive charged surface: 126.933  Negative charged surface: 405.147  Volume: 280.875
  Hydrophobic surface: 322.454  Hydrophilic surface: 209.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 3  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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Parent related molecule:


MMs02163740
MAYBRIDGE-ZINC04300110