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PUBCHEM-ZINC04913756

 MMsINC code: MMs03183095
Type: Neutral
Formula: C22H25N3O2S
SMILES:   S(CC(=O)NC(CCc1ccccc1)C)c1oc(nn1)-c1cc(C)c(cc1)C
InChI:   InChI=1/C22H25N3O2S/c1-15-9-12-19(13-16(15)2)21-24-25-22(27-21)28-14-20(26)23-17(3)10-11-18-7-5-4-6-8-18/h4-9,12-13,17H,10-11,14H2,1-3H3,(H,23,26)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=75.8453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.527 g/mol  logS: -8.45381  SlogP: 4.58301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226733  Sterimol/B1: 2.74177  Sterimol/B2: 4.38209  Sterimol/B3: 5.20003
  Sterimol/B4: 5.64118  Sterimol/L: 22.8775 
 
 Surface and Volume Properties
  Accessible surface: 730.472  Positive charged surface: 415.603  Negative charged surface: 314.869  Volume: 391.625
  Hydrophobic surface: 566.952  Hydrophilic surface: 163.52
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.