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NCID-ZINC01562471

 MMsINC code: MMs02224428
Type: Neutral
Formula: C18H20ClNO7S
SMILES:   Clc1cc2c(S(=O)(=O)C=C2CC(NC(=O)C)(C(OCC)=O)C(OCC)=O)cc1
InChI:   InChI=1/C18H20ClNO7S/c1-4-26-16(22)18(20-11(3)21,17(23)27-5-2)9-12-10-28(24,25)15-7-6-13(19)8-14(12)15/h6-8,10H,4-5,9H2,1-3H3,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.877 g/mol  logS: -4.19703  SlogP: 1.8594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204711  Sterimol/B1: 2.97555  Sterimol/B2: 3.88347  Sterimol/B3: 5.61184
  Sterimol/B4: 8.55699  Sterimol/L: 16.0661 
 
 Surface and Volume Properties
  Accessible surface: 656.195  Positive charged surface: 336.676  Negative charged surface: 319.52  Volume: 362
  Hydrophobic surface: 470.012  Hydrophilic surface: 186.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.