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OTAVA-ZINC00949249

 MMsINC code: MMs02557503
Type: Neutral
Formula: C19H17ClN4O5S
SMILES:   Clc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3nccnc3OC)cc2)cc1
InChI:   InChI=1/C19H17ClN4O5S/c1-28-19-18(21-10-11-22-19)24-30(26,27)16-8-4-14(5-9-16)23-17(25)12-29-15-6-2-13(20)3-7-15/h2-11H,12H2,1H3,(H,21,24)(H,23,25)

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Potential Energy
Epot(MMFF94)=102.43 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.887 g/mol  logS: -3.98444  SlogP: 2.9569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589515  Sterimol/B1: 2.28795  Sterimol/B2: 4.42268  Sterimol/B3: 5.91024
  Sterimol/B4: 6.87059  Sterimol/L: 22.1053 
 
 Surface and Volume Properties
  Accessible surface: 697.808  Positive charged surface: 416.056  Negative charged surface: 281.753  Volume: 375.625
  Hydrophobic surface: 534.7  Hydrophilic surface: 163.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.