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ASINEX-ZINC00855142

 MMsINC code: MMs00194704
Type: Neutral
Formula: C15H13ClN2O4S2
SMILES:   Clc1ccc(cc1[N+](=O)[O-])C1SCCN1S(=O)(=O)c1ccccc1
InChI:   InChI=1/C15H13ClN2O4S2/c16-13-7-6-11(10-14(13)18(19)20)15-17(8-9-23-15)24(21,22)12-4-2-1-3-5-12/h1-7,10,15H,8-9H2/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.6969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.864 g/mol  logS: -5.61231  SlogP: 3.78  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138609  Sterimol/B1: 3.07327  Sterimol/B2: 4.18193  Sterimol/B3: 4.32471
  Sterimol/B4: 7.24187  Sterimol/L: 15.1225 
 
 Surface and Volume Properties
  Accessible surface: 550.465  Positive charged surface: 230.044  Negative charged surface: 320.421  Volume: 308.625
  Hydrophobic surface: 396.481  Hydrophilic surface: 153.984
 
 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.