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OTAVA-ZINC01961428

 MMsINC code: MMs02573311
Type: Neutral
Formula: C22H19N3O3S
SMILES:   s1c2N=CN(CC(=O)Nc3ccc(OCC)cc3)C(=O)c2cc1-c1ccccc1
InChI:   InChI=1/C22H19N3O3S/c1-2-28-17-10-8-16(9-11-17)24-20(26)13-25-14-23-21-18(22(25)27)12-19(29-21)15-6-4-3-5-7-15/h3-12,14H,2,13H2,1H3,(H,24,26)

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Potential Energy
Epot(MMFF94)=88.759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.478 g/mol  logS: -6.71595  SlogP: 4.5681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328132  Sterimol/B1: 2.19519  Sterimol/B2: 3.46378  Sterimol/B3: 4.20461
  Sterimol/B4: 7.7947  Sterimol/L: 22.1357 
 
 Surface and Volume Properties
  Accessible surface: 683.456  Positive charged surface: 391.316  Negative charged surface: 292.14  Volume: 374.75
  Hydrophobic surface: 540.153  Hydrophilic surface: 143.303
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.