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PUBCHEM-ZINC02802049

 MMsINC code: MMs02930670
Type: Neutral
Formula: C23H17N5OS
SMILES:   s1c2c(nc1N1NC(=C(\C=N\Cc3cccnc3)C1=O)c1ccccc1)cccc2
InChI:   InChI=1/C23H17N5OS/c29-22-18(15-25-14-16-7-6-12-24-13-16)21(17-8-2-1-3-9-17)27-28(22)23-26-19-10-4-5-11-20(19)30-23/h1-13,15,27H,14H2/b25-15+

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Potential Energy
Epot(MMFF94)=121.101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.489 g/mol  logS: -5.5999  SlogP: 4.4912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470732  Sterimol/B1: 2.62947  Sterimol/B2: 3.44667  Sterimol/B3: 4.28069
  Sterimol/B4: 12.4698  Sterimol/L: 17.0544 
 
 Surface and Volume Properties
  Accessible surface: 694.362  Positive charged surface: 410.991  Negative charged surface: 283.371  Volume: 382.5
  Hydrophobic surface: 578.813  Hydrophilic surface: 115.549
 
 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.