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CHEMBRIDGE-ZINC02868819

 MMsINC code: MMs00729931
Type: Neutral
Formula: C22H23N5O4S
SMILES:   S=C(Nc1cn(nc1C(=O)Nc1ccccc1)CC)NC(=O)c1cc(OC)cc(OC)c1
InChI:   InChI=1/C22H23N5O4S/c1-4-27-13-18(19(26-27)21(29)23-15-8-6-5-7-9-15)24-22(32)25-20(28)14-10-16(30-2)12-17(11-14)31-3/h5-13H,4H2,1-3H3,(H,23,29)(H2,24,25,28,32)

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Potential Energy
Epot(MMFF94)=177.077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.523 g/mol  logS: -5.69929  SlogP: 3.5657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201422  Sterimol/B1: 2.44224  Sterimol/B2: 2.4893  Sterimol/B3: 3.83972
  Sterimol/B4: 12.0261  Sterimol/L: 19.9019 
 
 Surface and Volume Properties
  Accessible surface: 765.541  Positive charged surface: 510.544  Negative charged surface: 254.996  Volume: 414.5
  Hydrophobic surface: 556.237  Hydrophilic surface: 209.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.