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ENAMINE-ZINC06508595

 MMsINC code: MMs01665050
Type: Neutral
Formula: C22H23N5O2S
SMILES:   s1cc(nc1NC(=O)CN1C=Nc2c(cccc2)C1=O)-c1cc(n(CCC)c1C)C
InChI:   InChI=1/C22H23N5O2S/c1-4-9-27-14(2)10-17(15(27)3)19-12-30-22(24-19)25-20(28)11-26-13-23-18-8-6-5-7-16(18)21(26)29/h5-8,10,12-13H,4,9,11H2,1-3H3,(H,24,25,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.525 g/mol  logS: -5.33771  SlogP: 4.65914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335443  Sterimol/B1: 2.32701  Sterimol/B2: 3.36573  Sterimol/B3: 4.99968
  Sterimol/B4: 6.85698  Sterimol/L: 22.286 
 
 Surface and Volume Properties
  Accessible surface: 707.847  Positive charged surface: 431.956  Negative charged surface: 270.327  Volume: 396.875
  Hydrophobic surface: 544.891  Hydrophilic surface: 162.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.