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ENAMINE-ZINC03335532

 MMsINC code: MMs01379524
Type: Neutral
Formula: C19H17ClN2O5S3
SMILES:   Clc1ccc(S(=O)(=O)CCC(=O)NCCN2C(=O)/C(/SC2=O)=C\c2sccc2)cc1
InChI:   InChI=1/C19H17ClN2O5S3/c20-13-3-5-15(6-4-13)30(26,27)11-7-17(23)21-8-9-22-18(24)16(29-19(22)25)12-14-2-1-10-28-14/h1-6,10,12H,7-9,11H2,(H,21,23)/b16-12+

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Potential Energy
Epot(MMFF94)=56.2428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.005 g/mol  logS: -5.51515  SlogP: 3.418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393642  Sterimol/B1: 2.68283  Sterimol/B2: 3.83036  Sterimol/B3: 4.76592
  Sterimol/B4: 8.97749  Sterimol/L: 21.4337 
 
 Surface and Volume Properties
  Accessible surface: 732.68  Positive charged surface: 321.604  Negative charged surface: 411.075  Volume: 395.75
  Hydrophobic surface: 520.319  Hydrophilic surface: 212.361
 
 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.