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ASINEX-ZINC04045708

 MMsINC code: MMs00298396
Type: Neutral
Formula: C22H25N3O3S
SMILES:   S=C1NC(C(C(OCCOc2ccccc2)=O)=C(N1)C)c1ccc(N(C)C)cc1
InChI:   InChI=1/C22H25N3O3S/c1-15-19(21(26)28-14-13-27-18-7-5-4-6-8-18)20(24-22(29)23-15)16-9-11-17(12-10-16)25(2)3/h4-12,20H,13-14H2,1-3H3,(H2,23,24,29)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.526 g/mol  logS: -5.50633  SlogP: 3.2631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190364  Sterimol/B1: 2.50775  Sterimol/B2: 4.69084  Sterimol/B3: 4.69899
  Sterimol/B4: 10.9399  Sterimol/L: 15.0382 
 
 Surface and Volume Properties
  Accessible surface: 697.51  Positive charged surface: 443.257  Negative charged surface: 254.253  Volume: 393.875
  Hydrophobic surface: 553.506  Hydrophilic surface: 144.004
 
 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.