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CHEMBRIDGE-ZINC02734347

 MMsINC code: MMs00714161
Type: Neutral
Formula: C25H19N3OS
SMILES:   s1c2c(nc1NC(=O)c1cc(nc3c1cccc3)-c1ccc(cc1C)C)cccc2
InChI:   InChI=1/C25H19N3OS/c1-15-11-12-17(16(2)13-15)22-14-19(18-7-3-4-8-20(18)26-22)24(29)28-25-27-21-9-5-6-10-23(21)30-25/h3-14H,1-2H3,(H,27,28,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.513 g/mol  logS: -8.57328  SlogP: 6.38064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0273442  Sterimol/B1: 2.22291  Sterimol/B2: 3.02131  Sterimol/B3: 4.17215
  Sterimol/B4: 11.613  Sterimol/L: 18.9609 
 
 Surface and Volume Properties
  Accessible surface: 679.297  Positive charged surface: 365.517  Negative charged surface: 304.781  Volume: 389
  Hydrophobic surface: 601.925  Hydrophilic surface: 77.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.