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ASINEX-ZINC00829471

 MMsINC code: MMs00184805
Type: Neutral
Formula: C22H21N3O3S
SMILES:   s1cc(nc1NC(=O)C1N(CCC1)C(OCc1ccccc1)=O)-c1ccccc1
InChI:   InChI=1/C22H21N3O3S/c26-20(24-21-23-18(15-29-21)17-10-5-2-6-11-17)19-12-7-13-25(19)22(27)28-14-16-8-3-1-4-9-16/h1-6,8-11,15,19H,7,12-14H2,(H,23,24,26)/t19-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.494 g/mol  logS: -5.9172  SlogP: 4.8162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374598  Sterimol/B1: 2.6283  Sterimol/B2: 3.22364  Sterimol/B3: 3.86119
  Sterimol/B4: 7.83644  Sterimol/L: 22.034 
 
 Surface and Volume Properties
  Accessible surface: 713.792  Positive charged surface: 417.035  Negative charged surface: 296.757  Volume: 382
  Hydrophobic surface: 628.932  Hydrophilic surface: 84.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.