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ASINEX-ZINC04713918

 MMsINC code: MMs00363467
Type: Neutral
Formula: C23H25N3O3S
SMILES:   s1cc(nc1NC(=O)C(NC(OCc1ccccc1)=O)C(CC)C)-c1ccccc1
InChI:   InChI=1/C23H25N3O3S/c1-3-16(2)20(25-23(28)29-14-17-10-6-4-7-11-17)21(27)26-22-24-19(15-30-22)18-12-8-5-9-13-18/h4-13,15-16,20H,3,14H2,1-2H3,(H,25,28)(H,24,26,27)/t16-,20-/m1/s1

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Potential Energy
Epot(MMFF94)=77.0934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.537 g/mol  logS: -6.71678  SlogP: 5.3561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417947  Sterimol/B1: 2.13183  Sterimol/B2: 2.57044  Sterimol/B3: 5.35594
  Sterimol/B4: 8.83655  Sterimol/L: 22.7485 
 
 Surface and Volume Properties
  Accessible surface: 741.703  Positive charged surface: 424.594  Negative charged surface: 317.109  Volume: 405.5
  Hydrophobic surface: 605.306  Hydrophilic surface: 136.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.