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ASINEX-ZINC00812757

 MMsINC code: MMs00176230
Type: Neutral
Formula: C22H19N3O3S
SMILES:   s1c2N=CN(CC(=O)Nc3ccccc3OC)C(=O)c2c(-c2ccccc2)c1C
InChI:   InChI=1/C22H19N3O3S/c1-14-19(15-8-4-3-5-9-15)20-21(29-14)23-13-25(22(20)27)12-18(26)24-16-10-6-7-11-17(16)28-2/h3-11,13H,12H2,1-2H3,(H,24,26)

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Potential Energy
Epot(MMFF94)=101.367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.478 g/mol  logS: -6.73333  SlogP: 4.48642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842083  Sterimol/B1: 2.83918  Sterimol/B2: 4.3539  Sterimol/B3: 5.36118
  Sterimol/B4: 6.50157  Sterimol/L: 17.3479 
 
 Surface and Volume Properties
  Accessible surface: 665.504  Positive charged surface: 412.079  Negative charged surface: 253.426  Volume: 374.375
  Hydrophobic surface: 564.963  Hydrophilic surface: 100.541
 
 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.