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ASINEX-ZINC00829472

 MMsINC code: MMs00184806
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.7852 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: 0.0374328  Sterimol/B1: 2.62146  Sterimol/B2: 3.22872  Sterimol/B3: 3.86166
  Sterimol/B4: 7.82784  Sterimol/L: 22.0519 
 
 Surface and Volume Properties
  Accessible surface: 710.893  Positive charged surface: 418.657  Negative charged surface: 292.236  Volume: 382
  Hydrophobic surface: 627.321  Hydrophilic surface: 83.572
 
 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.