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ASINEX-ZINC04977035

 MMsINC code: MMs00420638
Type: Ionized
Formula: C15H13ClNO4S-
SMILES:   Clc1cccc(N(S(=O)(=O)c2ccccc2)CC(=O)[O-])c1C
InChI:   InChI=1/C15H14ClNO4S/c1-11-13(16)8-5-9-14(11)17(10-15(18)19)22(20,21)12-6-3-2-4-7-12/h2-9H,10H2,1H3,(H,18,19)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.1428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.791 g/mol  logS: -4.27335  SlogP: 1.59362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.260595  Sterimol/B1: 2.52166  Sterimol/B2: 4.3896  Sterimol/B3: 6.20531
  Sterimol/B4: 7.3807  Sterimol/L: 12.1088 
 
 Surface and Volume Properties
  Accessible surface: 499.955  Positive charged surface: 210.337  Negative charged surface: 289.618  Volume: 290.25
  Hydrophobic surface: 370.256  Hydrophilic surface: 129.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00420637
ASINEX-ZINC04977035