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ASINEX-ZINC00812745

 MMsINC code: MMs00176219
Type: Neutral
Formula: C23H21N3O3S
SMILES:   s1cc(c2c1N=CN(CC(=O)Nc1ccccc1OC)C2=O)-c1cc(C)c(cc1)C
InChI:   InChI=1/C23H21N3O3S/c1-14-8-9-16(10-15(14)2)17-12-30-22-21(17)23(28)26(13-24-22)11-20(27)25-18-6-4-5-7-19(18)29-3/h4-10,12-13H,11H2,1-3H3,(H,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.505 g/mol  logS: -7.36778  SlogP: 4.79484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825065  Sterimol/B1: 2.00681  Sterimol/B2: 4.16836  Sterimol/B3: 4.29329
  Sterimol/B4: 10.2831  Sterimol/L: 16.9167 
 
 Surface and Volume Properties
  Accessible surface: 689.427  Positive charged surface: 424.274  Negative charged surface: 265.153  Volume: 388
  Hydrophobic surface: 591.7  Hydrophilic surface: 97.727
 
 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.