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OTAVA-ZINC05550589

 MMsINC code: MMs02600264
Type: Neutral
Formula: C22H25N3O3S
SMILES:   s1c2CC(CCc2c2c1N=CN(C(C(=O)Nc1ccc(OCC)cc1)C)C2=O)C
InChI:   InChI=1/C22H25N3O3S/c1-4-28-16-8-6-15(7-9-16)24-20(26)14(3)25-12-23-21-19(22(25)27)17-10-5-13(2)11-18(17)29-21/h6-9,12-14H,4-5,10-11H2,1-3H3,(H,24,26)/t13-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=83.3183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.526 g/mol  logS: -6.25201  SlogP: 4.41434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396784  Sterimol/B1: 2.25208  Sterimol/B2: 3.99559  Sterimol/B3: 4.76028
  Sterimol/B4: 7.70957  Sterimol/L: 22.1461 
 
 Surface and Volume Properties
  Accessible surface: 694.985  Positive charged surface: 450.562  Negative charged surface: 244.423  Volume: 388
  Hydrophobic surface: 542.946  Hydrophilic surface: 152.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.