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ASINEX-ZINC00869542

 MMsINC code: MMs00201065
Type: Neutral
Formula: C16H17ClN2O5S
SMILES:   Clc1ccc(S(=O)(=O)NNC(=O)Cc2cc(OC)c(OC)cc2)cc1
InChI:   InChI=1/C16H17ClN2O5S/c1-23-14-8-3-11(9-15(14)24-2)10-16(20)18-19-25(21,22)13-6-4-12(17)5-7-13/h3-9,19H,10H2,1-2H3,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.84 g/mol  logS: -4.45441  SlogP: 1.90937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661907  Sterimol/B1: 2.40263  Sterimol/B2: 4.56594  Sterimol/B3: 4.91043
  Sterimol/B4: 7.02374  Sterimol/L: 19.1563 
 
 Surface and Volume Properties
  Accessible surface: 632.486  Positive charged surface: 364.908  Negative charged surface: 267.578  Volume: 325.625
  Hydrophobic surface: 486.74  Hydrophilic surface: 145.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.