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PUBCHEM-ZINC04259948

 MMsINC code: MMs03108470
Type: Neutral
Formula: C24H21N5OS
SMILES:   S=C(N\N=C\c1cn(nc1-c1ccc(OCc2ccccc2)cc1)-c1ccccc1)N
InChI:   InChI=1/C24H21N5OS/c25-24(31)27-26-15-20-16-29(21-9-5-2-6-10-21)28-23(20)19-11-13-22(14-12-19)30-17-18-7-3-1-4-8-18/h1-16H,17H2,(H3,25,27,31)/b26-15+

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Potential Energy
Epot(MMFF94)=103.3 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.532 g/mol  logS: -6.93833  SlogP: 4.5518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198201  Sterimol/B1: 3.08015  Sterimol/B2: 3.42278  Sterimol/B3: 5.92214
  Sterimol/B4: 9.95567  Sterimol/L: 21.2126 
 
 Surface and Volume Properties
  Accessible surface: 766.266  Positive charged surface: 389.729  Negative charged surface: 376.538  Volume: 411.75
  Hydrophobic surface: 544.401  Hydrophilic surface: 221.865
 
 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.