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ASINEX-ZINC00855145

 MMsINC code: MMs00194706
Type: Neutral
Formula: C16H15ClN2O4S2
SMILES:   Clc1ccc(cc1[N+](=O)[O-])C1SCCN1S(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C16H15ClN2O4S2/c1-11-2-5-13(6-3-11)25(22,23)18-8-9-24-16(18)12-4-7-14(17)15(10-12)19(20)21/h2-7,10,16H,8-9H2,1H3/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.891 g/mol  logS: -6.08623  SlogP: 4.08842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10999  Sterimol/B1: 3.47324  Sterimol/B2: 4.21182  Sterimol/B3: 4.36965
  Sterimol/B4: 7.08029  Sterimol/L: 16.1912 
 
 Surface and Volume Properties
  Accessible surface: 577.724  Positive charged surface: 254.544  Negative charged surface: 323.18  Volume: 326.625
  Hydrophobic surface: 423.11  Hydrophilic surface: 154.614
 
 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.