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OTAVA-ZINC05550622

 MMsINC code: MMs02600281
Type: Neutral
Formula: C22H25N3O3S
SMILES:   s1c2CC(CCc2c2c1N=CN(C(C(=O)Nc1ccccc1OCC)C)C2=O)C
InChI:   InChI=1/C22H25N3O3S/c1-4-28-17-8-6-5-7-16(17)24-20(26)14(3)25-12-23-21-19(22(25)27)15-10-9-13(2)11-18(15)29-21/h5-8,12-14H,4,9-11H2,1-3H3,(H,24,26)/t13-,14-/m1/s1

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Potential Energy
Epot(MMFF94)=89.2737 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: 0.0687161  Sterimol/B1: 2.02985  Sterimol/B2: 4.1431  Sterimol/B3: 4.87203
  Sterimol/B4: 8.4345  Sterimol/L: 18.8749 
 
 Surface and Volume Properties
  Accessible surface: 697.229  Positive charged surface: 455.451  Negative charged surface: 241.777  Volume: 387.125
  Hydrophobic surface: 550.27  Hydrophilic surface: 146.959
 
 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.