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ASINEX-ZINC00084444

 MMsINC code: MMs00071961
Type: Ionized
Formula: C12H10NO4S-
SMILES:   S(=O)(=O)(NCC(=O)[O-])c1cc2c(cc1)cccc2
InChI:   InChI=1/C12H11NO4S/c14-12(15)8-13-18(16,17)11-6-5-9-3-1-2-4-10(9)7-11/h1-7,13H,8H2,(H,14,15)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.0049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.281 g/mol  logS: -3.35703  SlogP: -0.132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103571  Sterimol/B1: 3.39429  Sterimol/B2: 4.09601  Sterimol/B3: 4.28912
  Sterimol/B4: 4.70777  Sterimol/L: 13.8862 
 
 Surface and Volume Properties
  Accessible surface: 452.598  Positive charged surface: 199.47  Negative charged surface: 243.046  Volume: 223.875
  Hydrophobic surface: 279.215  Hydrophilic surface: 173.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00071960
ASINEX-ZINC00084444