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ENAMINE-ZINC03350977

 MMsINC code: MMs01389566
Type: Neutral
Formula: C14H11ClN2O4S
SMILES:   Clc1cc(NS(=O)(=O)c2cc3NC(Oc3cc2)=O)c(cc1)C
InChI:   InChI=1/C14H11ClN2O4S/c1-8-2-3-9(15)6-11(8)17-22(19,20)10-4-5-13-12(7-10)16-14(18)21-13/h2-7,17H,1H3,(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.771 g/mol  logS: -4.71896  SlogP: 3.37352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.267431  Sterimol/B1: 2.5327  Sterimol/B2: 3.74756  Sterimol/B3: 6.33813
  Sterimol/B4: 6.79178  Sterimol/L: 12.1632 
 
 Surface and Volume Properties
  Accessible surface: 501.686  Positive charged surface: 222.101  Negative charged surface: 279.585  Volume: 270
  Hydrophobic surface: 322.21  Hydrophilic surface: 179.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.