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PUBCHEM-ZINC06145624

 MMsINC code: MMs03562818
Type: Neutral
Formula: C22H25N3O3S
SMILES:   s1cc(nc1C(N)Cc1ccccc1)C(=O)NCCc1cc(OC)ccc1OC
InChI:   InChI=1/C22H25N3O3S/c1-27-17-8-9-20(28-2)16(13-17)10-11-24-21(26)19-14-29-22(25-19)18(23)12-15-6-4-3-5-7-15/h3-9,13-14,18H,10-12,23H2,1-2H3,(H,24,26)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=98.3801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.526 g/mol  logS: -3.8098  SlogP: 3.47074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691566  Sterimol/B1: 2.37458  Sterimol/B2: 5.51819  Sterimol/B3: 5.6585
  Sterimol/B4: 7.39666  Sterimol/L: 21.2941 
 
 Surface and Volume Properties
  Accessible surface: 736.078  Positive charged surface: 491.358  Negative charged surface: 244.72  Volume: 396.375
  Hydrophobic surface: 622.772  Hydrophilic surface: 113.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.