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ENAMINE-ZINC06647820

 MMsINC code: MMs01689632
Type: Neutral
Formula: C22H19N5O2S
SMILES:   s1cc(nc1NC(=O)c1nc2c(nc1)cccc2)-c1ccc(cc1)CCNC(=O)C
InChI:   InChI=1/C22H19N5O2S/c1-14(28)23-11-10-15-6-8-16(9-7-15)20-13-30-22(26-20)27-21(29)19-12-24-17-4-2-3-5-18(17)25-19/h2-9,12-13H,10-11H2,1H3,(H,23,28)(H,26,27,29)

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Potential Energy
Epot(MMFF94)=105.289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.493 g/mol  logS: -4.8885  SlogP: 3.68417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0131579  Sterimol/B1: 3.11341  Sterimol/B2: 3.6273  Sterimol/B3: 4.04993
  Sterimol/B4: 7.47777  Sterimol/L: 23.6062 
 
 Surface and Volume Properties
  Accessible surface: 716.385  Positive charged surface: 421.613  Negative charged surface: 294.772  Volume: 386.25
  Hydrophobic surface: 548.916  Hydrophilic surface: 167.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.