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ENAMINE-ZINC06507548

 MMsINC code: MMs01664453
Type: Neutral
Formula: C19H19ClN4O3S
SMILES:   Clc1ccc(nc1)NC(=O)C(SC1=Nc2c(cccc2)C(=O)N1CCOC)C
InChI:   InChI=1/C19H19ClN4O3S/c1-12(17(25)23-16-8-7-13(20)11-21-16)28-19-22-15-6-4-3-5-14(15)18(26)24(19)9-10-27-2/h3-8,11-12H,9-10H2,1-2H3,(H,21,23,25)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=73.6544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.905 g/mol  logS: -5.38699  SlogP: 3.5851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468996  Sterimol/B1: 2.3384  Sterimol/B2: 5.02637  Sterimol/B3: 5.7791
  Sterimol/B4: 6.91409  Sterimol/L: 18.5613 
 
 Surface and Volume Properties
  Accessible surface: 680.908  Positive charged surface: 426.675  Negative charged surface: 254.232  Volume: 369.625
  Hydrophobic surface: 560.924  Hydrophilic surface: 119.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.