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ASINEX-ZINC00855151

 MMsINC code: MMs00194709
Type: Neutral
Formula: C15H12Cl2N2O4S2
SMILES:   Clc1ccc(cc1[N+](=O)[O-])C1SCCN1S(=O)(=O)c1ccc(Cl)cc1
InChI:   InChI=1/C15H12Cl2N2O4S2/c16-11-2-4-12(5-3-11)25(22,23)18-7-8-24-15(18)10-1-6-13(17)14(9-10)19(20)21/h1-6,9,15H,7-8H2/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.309 g/mol  logS: -6.3466  SlogP: 4.4334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179804  Sterimol/B1: 3.39395  Sterimol/B2: 4.43301  Sterimol/B3: 5.41034
  Sterimol/B4: 6.79733  Sterimol/L: 12.3314 
 
 Surface and Volume Properties
  Accessible surface: 532.715  Positive charged surface: 189.611  Negative charged surface: 343.103  Volume: 317.875
  Hydrophobic surface: 364.756  Hydrophilic surface: 167.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.