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CHEMDIV-ZINC06915113

 MMsINC code: MMs01060775
Type: Neutral
Formula: C17H19ClN2O4S2
SMILES:   Clc1cc(N2CCN(S(=O)(=O)c3ccsc3C(OC)=O)CC2)c(cc1)C
InChI:   InChI=1/C17H19ClN2O4S2/c1-12-3-4-13(18)11-14(12)19-6-8-20(9-7-19)26(22,23)15-5-10-25-16(15)17(21)24-2/h3-5,10-11H,6-9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.934 g/mol  logS: -4.25219  SlogP: 3.00742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483287  Sterimol/B1: 3.1917  Sterimol/B2: 3.67413  Sterimol/B3: 4.11705
  Sterimol/B4: 7.94272  Sterimol/L: 18.3832 
 
 Surface and Volume Properties
  Accessible surface: 624.693  Positive charged surface: 344.155  Negative charged surface: 280.538  Volume: 352.375
  Hydrophobic surface: 541.173  Hydrophilic surface: 83.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.