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ASINEX-ZINC00875413

 MMsINC code: MMs00203409
Type: Neutral
Formula: C25H24N4OS
SMILES:   S=C(Nc1ccccc1)N(Cc1cc2c(nc1O)c(cc(c2)C)C)Cc1cccnc1
InChI:   InChI=1/C25H24N4OS/c1-17-11-18(2)23-20(12-17)13-21(24(30)28-23)16-29(15-19-7-6-10-26-14-19)25(31)27-22-8-4-3-5-9-22/h3-14H,15-16H2,1-2H3,(H,27,31)(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.88 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.56 g/mol  logS: -6.22568  SlogP: 5.88424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150637  Sterimol/B1: 2.4334  Sterimol/B2: 5.07745  Sterimol/B3: 6.81308
  Sterimol/B4: 8.46377  Sterimol/L: 16.2473 
 
 Surface and Volume Properties
  Accessible surface: 712.146  Positive charged surface: 428.981  Negative charged surface: 277.881  Volume: 415.625
  Hydrophobic surface: 579.31  Hydrophilic surface: 132.836
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.