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ASINEX-ZINC00829473

 MMsINC code: MMs00184807
Type: Neutral
Formula: C22H23N3O3S
SMILES:   s1cc(nc1NC(=O)C(NC(OCc1ccccc1)=O)C(C)C)-c1ccccc1
InChI:   InChI=1/C22H23N3O3S/c1-15(2)19(24-22(27)28-13-16-9-5-3-6-10-16)20(26)25-21-23-18(14-29-21)17-11-7-4-8-12-17/h3-12,14-15,19H,13H2,1-2H3,(H,24,27)(H,23,25,26)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=72.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.51 g/mol  logS: -6.20156  SlogP: 4.966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428089  Sterimol/B1: 2.51094  Sterimol/B2: 3.50277  Sterimol/B3: 4.06511
  Sterimol/B4: 8.4073  Sterimol/L: 22.5718 
 
 Surface and Volume Properties
  Accessible surface: 712.316  Positive charged surface: 407.771  Negative charged surface: 304.545  Volume: 391.75
  Hydrophobic surface: 576.506  Hydrophilic surface: 135.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.