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ASINEX-ZINC01328799

 MMsINC code: MMs00236391
Type: Neutral
Formula: C25H25N3O3S
SMILES:   S(CC(=O)Nc1cccc(C)c1C)c1ncc(n1Cc1occc1)-c1ccc(OC)cc1
InChI:   InChI=1/C25H25N3O3S/c1-17-6-4-8-22(18(17)2)27-24(29)16-32-25-26-14-23(19-9-11-20(30-3)12-10-19)28(25)15-21-7-5-13-31-21/h4-14H,15-16H2,1-3H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.559 g/mol  logS: -8.1021  SlogP: 5.81404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04417  Sterimol/B1: 3.86587  Sterimol/B2: 4.09477  Sterimol/B3: 4.56003
  Sterimol/B4: 6.38167  Sterimol/L: 23.1972 
 
 Surface and Volume Properties
  Accessible surface: 750.092  Positive charged surface: 469.732  Negative charged surface: 280.36  Volume: 426.5
  Hydrophobic surface: 651.187  Hydrophilic surface: 98.905
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.