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ASINEX-ZINC06681719

 MMsINC code: MMs00445192
Type: Ionized
Formula: C18H13N2O5S2-
SMILES:   s1cc(S(=O)(=O)Nc2ccccc2)cc1C(=O)Nc1ccccc1C(=O)[O-]
InChI:   InChI=1/C18H14N2O5S2/c21-17(19-15-9-5-4-8-14(15)18(22)23)16-10-13(11-26-16)27(24,25)20-12-6-2-1-3-7-12/h1-11,20H,(H,19,21)(H,22,23)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.7298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.443 g/mol  logS: -5.05323  SlogP: 2.1647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142873  Sterimol/B1: 2.45985  Sterimol/B2: 4.63548  Sterimol/B3: 4.70512
  Sterimol/B4: 8.48591  Sterimol/L: 15.1148 
 
 Surface and Volume Properties
  Accessible surface: 586.229  Positive charged surface: 252.072  Negative charged surface: 334.157  Volume: 335.125
  Hydrophobic surface: 404.379  Hydrophilic surface: 181.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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:


MMs00445191
ASINEX-ZINC06681719