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ASINEX-ZINC04129702

 MMsINC code: MMs00306907
Type: Neutral
Formula: C23H23N3O2S
SMILES:   s1cccc1C=1NN=C(c2cc(OC)ccc2N=1)c1ccc(OCCCC)cc1
InChI:   InChI=1/C23H23N3O2S/c1-3-4-13-28-17-9-7-16(8-10-17)22-19-15-18(27-2)11-12-20(19)24-23(26-25-22)21-6-5-14-29-21/h5-12,14-15H,3-4,13H2,1-2H3,(H,24,26)

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Potential Energy
Epot(MMFF94)=138.702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.522 g/mol  logS: -6.82961  SlogP: 5.3695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540012  Sterimol/B1: 3.47142  Sterimol/B2: 4.6422  Sterimol/B3: 5.22085
  Sterimol/B4: 8.74255  Sterimol/L: 19.8598 
 
 Surface and Volume Properties
  Accessible surface: 717.13  Positive charged surface: 450.585  Negative charged surface: 266.544  Volume: 391.375
  Hydrophobic surface: 630.64  Hydrophilic surface: 86.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.