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ENAMINE-ZINC03275499

 MMsINC code: MMs01345013
Type: Neutral
Formula: C21H18Cl2N2O7S
SMILES:   Clc1cc(Cl)c(S(=O)(=O)N2CCOCC2)cc1C(OCCN1C(=O)c2c(cccc2)C1=O)
=O
InChI:   InChI=1/C21H18Cl2N2O7S/c22-16-12-17(23)18(33(29,30)24-5-8-31-9-6-24)11-15(16)21(28)32-10-7-25-19(26)13-3-1-2-4-14(13)20(25)27/h1-4,11-12H,5-10H2

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Potential Energy
Epot(MMFF94)=91.044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 513.354 g/mol  logS: -5.78442  SlogP: 2.4673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127329  Sterimol/B1: 3.01221  Sterimol/B2: 3.12356  Sterimol/B3: 6.12172
  Sterimol/B4: 9.85733  Sterimol/L: 17.2842 
 
 Surface and Volume Properties
  Accessible surface: 699.89  Positive charged surface: 390.394  Negative charged surface: 309.496  Volume: 410.375
  Hydrophobic surface: 556.947  Hydrophilic surface: 142.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.