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ASINEX-ZINC01366572

 MMsINC code: MMs00249090
Type: Neutral
Formula: C23H23N3O2S
SMILES:   s1cc(nc1NC(=O)c1ccc(cc1)C)-c1cc2CC(N(c2cc1)C(=O)CC)C
InChI:   InChI=1/C23H23N3O2S/c1-4-21(27)26-15(3)11-18-12-17(9-10-20(18)26)19-13-29-23(24-19)25-22(28)16-7-5-14(2)6-8-16/h5-10,12-13,15H,4,11H2,1-3H3,(H,24,25,28)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=108.334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.522 g/mol  logS: -6.51165  SlogP: 5.05839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00858178  Sterimol/B1: 2.48964  Sterimol/B2: 3.52706  Sterimol/B3: 3.53424
  Sterimol/B4: 7.14547  Sterimol/L: 21.9294 
 
 Surface and Volume Properties
  Accessible surface: 689.59  Positive charged surface: 404.284  Negative charged surface: 285.305  Volume: 387.75
  Hydrophobic surface: 564.13  Hydrophilic surface: 125.46
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.