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NCID-ZINC05008947

 MMsINC code: MMs02427304
Type: Neutral
Formula: C22H20N4O3S
SMILES:   S(=O)(=O)(Nc1ccc(Nc2c3c(nc4c2cccc4)cc(NC(=O)C)cc3)cc1)C
InChI:   InChI=1/C22H20N4O3S/c1-14(27)23-17-11-12-19-21(13-17)25-20-6-4-3-5-18(20)22(19)24-15-7-9-16(10-8-15)26-30(2,28)29/h3-13,26H,1-2H3,(H,23,27)(H,24,25)

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Potential Energy
Epot(MMFF94)=111.412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.493 g/mol  logS: -5.48785  SlogP: 4.4615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108803  Sterimol/B1: 2.53265  Sterimol/B2: 3.1281  Sterimol/B3: 5.60339
  Sterimol/B4: 10.2697  Sterimol/L: 17.6251 
 
 Surface and Volume Properties
  Accessible surface: 674.736  Positive charged surface: 379.987  Negative charged surface: 289.128  Volume: 379.375
  Hydrophobic surface: 488.3  Hydrophilic surface: 186.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.