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ASINEX-ZINC00816474

 MMsINC code: MMs00179003
Type: Neutral
Formula: C12H13ClN2O3S
SMILES:   Clc1ccc(S(=O)(=O)n2cc(nc2)C)cc1OCC
InChI:   InChI=1/C12H13ClN2O3S/c1-3-18-12-6-10(4-5-11(12)13)19(16,17)15-7-9(2)14-8-15/h4-8H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.766 g/mol  logS: -3.35533  SlogP: 2.48062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110921  Sterimol/B1: 2.49012  Sterimol/B2: 3.33192  Sterimol/B3: 4.92754
  Sterimol/B4: 7.09654  Sterimol/L: 14.5836 
 
 Surface and Volume Properties
  Accessible surface: 510.208  Positive charged surface: 269.307  Negative charged surface: 240.901  Volume: 254
  Hydrophobic surface: 395.04  Hydrophilic surface: 115.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.