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ENAMINE-ZINC03381358

 MMsINC code: MMs01407166
Type: Neutral
Formula: C20H17Cl2N3O5S
SMILES:   Clc1cc(Cl)cnc1NC(=O)C(OC(=O)CNS(=O)(=O)c1cc2c(cc1)cccc2)C
InChI:   InChI=1/C20H17Cl2N3O5S/c1-12(20(27)25-19-17(22)9-15(21)10-23-19)30-18(26)11-24-31(28,29)16-7-6-13-4-2-3-5-14(13)8-16/h2-10,12,24H,11H2,1H3,(H,23,25,27)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=76.3855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.344 g/mol  logS: -6.35425  SlogP: 3.3903  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0510998  Sterimol/B1: 2.791  Sterimol/B2: 2.96249  Sterimol/B3: 5.27818
  Sterimol/B4: 9.10891  Sterimol/L: 18.5952 
 
 Surface and Volume Properties
  Accessible surface: 733.843  Positive charged surface: 338.859  Negative charged surface: 385.598  Volume: 394.375
  Hydrophobic surface: 541.178  Hydrophilic surface: 192.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.