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PUBCHEM-ZINC04887806

 MMsINC code: MMs03181856
Type: Neutral
Formula: C22H25N3O2S
SMILES:   S(CC(=O)NC(CC)c1ccc(cc1)C)c1oc(nn1)-c1cc(C)c(cc1)C
InChI:   InChI=1/C22H25N3O2S/c1-5-19(17-9-6-14(2)7-10-17)23-20(26)13-28-22-25-24-21(27-22)18-11-8-15(3)16(4)12-18/h6-12,19H,5,13H2,1-4H3,(H,23,26)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=85.552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.527 g/mol  logS: -8.86626  SlogP: 5.11696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210089  Sterimol/B1: 2.14583  Sterimol/B2: 2.41045  Sterimol/B3: 4.46467
  Sterimol/B4: 8.52649  Sterimol/L: 22.6798 
 
 Surface and Volume Properties
  Accessible surface: 716.722  Positive charged surface: 416.633  Negative charged surface: 300.089  Volume: 385.375
  Hydrophobic surface: 564.314  Hydrophilic surface: 152.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.