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OTAVA-ZINC06163320

 MMsINC code: MMs02608145
Type: Neutral
Formula: C19H16ClN3O4S
SMILES:   Clc1ccc(cc1)C(=O)NCC(OCC(=O)Nc1sc2c(CCC2)c1C#N)=O
InChI:   InChI=1/C19H16ClN3O4S/c20-12-6-4-11(5-7-12)18(26)22-9-17(25)27-10-16(24)23-19-14(8-21)13-2-1-3-15(13)28-19/h4-7H,1-3,9-10H2,(H,22,26)(H,23,24)

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Potential Energy
Epot(MMFF94)=109.134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.873 g/mol  logS: -5.55943  SlogP: 2.67352  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00494892  Sterimol/B1: 2.60132  Sterimol/B2: 2.82069  Sterimol/B3: 2.90786
  Sterimol/B4: 6.97151  Sterimol/L: 23.8429 
 
 Surface and Volume Properties
  Accessible surface: 685.835  Positive charged surface: 376.646  Negative charged surface: 309.189  Volume: 360.125
  Hydrophobic surface: 488.574  Hydrophilic surface: 197.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.