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CHEMBRIDGE-ZINC04691594

 MMsINC code: MMs00777277
Type: Neutral
Formula: C22H25N5O2S
SMILES:   S(CC(=O)NCCc1ccccc1)c1nnc(n1C)CNC(=O)c1cc(ccc1)C
InChI:   InChI=1/C22H25N5O2S/c1-16-7-6-10-18(13-16)21(29)24-14-19-25-26-22(27(19)2)30-15-20(28)23-12-11-17-8-4-3-5-9-17/h3-10,13H,11-12,14-15H2,1-2H3,(H,23,28)(H,24,29)

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Potential Energy
Epot(MMFF94)=65.7458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.541 g/mol  logS: -5.72224  SlogP: 3.13009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180896  Sterimol/B1: 3.48689  Sterimol/B2: 3.78029  Sterimol/B3: 3.85207
  Sterimol/B4: 5.61316  Sterimol/L: 25.7109 
 
 Surface and Volume Properties
  Accessible surface: 774.846  Positive charged surface: 471.126  Negative charged surface: 303.721  Volume: 406.625
  Hydrophobic surface: 600.023  Hydrophilic surface: 174.823
 
 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.