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CHEMDIV-ZINC01097302

MMsINC code: MMs00862660

Type: Neutral
Formula: C17H18Cl2N2O6S
SMILES:   Clc1cc(Cl)c(S(=O)(=O)N(C)C)cc1C(=O)NCc1oc(cc1)C(OCC)=O
InChI:   InChI=1/C17H18Cl2N2O6S/c1-4-26-17(23)14-6-5-10(27-14)9-20-16(22)11-7-15(13(19)8-12(11)18)28(24,25)21(2)3/h5-8H,4,9H2,1-3H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=59.2872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.311 g/mol  logS: -5.29448  SlogP: 3.2098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122615  Sterimol/B1: 2.04056  Sterimol/B2: 2.93103  Sterimol/B3: 7.18372
  Sterimol/B4: 8.03676  Sterimol/L: 17.234 
 
 Surface and Volume Properties
  Accessible surface: 690.83  Positive charged surface: 394.16  Negative charged surface: 296.671  Volume: 367.75
  Hydrophobic surface: 517.845  Hydrophilic surface: 172.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.