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ASINEX-ZINC00812758

 MMsINC code: MMs00176231
Type: Neutral
Formula: C24H23N3O4S
SMILES:   s1c2N=CN(CC(=O)Nc3ccccc3OC)C(=O)c2c(-c2ccc(OCC)cc2)c1C
InChI:   InChI=1/C24H23N3O4S/c1-4-31-17-11-9-16(10-12-17)21-15(2)32-23-22(21)24(29)27(14-25-23)13-20(28)26-18-7-5-6-8-19(18)30-3/h5-12,14H,4,13H2,1-3H3,(H,26,28)

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Potential Energy
Epot(MMFF94)=112.616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.531 g/mol  logS: -7.11092  SlogP: 4.88512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105714  Sterimol/B1: 2.0727  Sterimol/B2: 4.14469  Sterimol/B3: 4.52438
  Sterimol/B4: 12.2044  Sterimol/L: 16.0019 
 
 Surface and Volume Properties
  Accessible surface: 752.022  Positive charged surface: 488.514  Negative charged surface: 263.508  Volume: 414.875
  Hydrophobic surface: 621.579  Hydrophilic surface: 130.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.