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PUBCHEM-ZINC00637606

 MMsINC code: MMs02717357
Type: Neutral
Formula: C17H15ClN2O4S
SMILES:   Clc1cc(C(=O)Nc2sc3cc(OC)c(OC)cc3n2)c(OC)cc1
InChI:   InChI=1/C17H15ClN2O4S/c1-22-12-5-4-9(18)6-10(12)16(21)20-17-19-11-7-13(23-2)14(24-3)8-15(11)25-17/h4-8H,1-3H3,(H,19,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.836 g/mol  logS: -5.52715  SlogP: 4.2278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00523544  Sterimol/B1: 2.37697  Sterimol/B2: 2.37799  Sterimol/B3: 2.51465
  Sterimol/B4: 8.68222  Sterimol/L: 17.255 
 
 Surface and Volume Properties
  Accessible surface: 617.672  Positive charged surface: 399.037  Negative charged surface: 218.635  Volume: 325.125
  Hydrophobic surface: 526.257  Hydrophilic surface: 91.415
 
 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.