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PUBCHEM-ZINC05779164

 MMsINC code: MMs03383237
Type: Neutral
Formula: C19H25N3O2S
SMILES:   S(CC(=O)NC1CCC(CC1)C)c1oc(nn1)-c1cc(C)c(cc1)C
InChI:   InChI=1/C19H25N3O2S/c1-12-4-8-16(9-5-12)20-17(23)11-25-19-22-21-18(24-19)15-7-6-13(2)14(3)10-15/h6-7,10,12,16H,4-5,8-9,11H2,1-3H3,(H,20,23)/t12-,16+

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Potential Energy
Epot(MMFF94)=63.2749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.494 g/mol  logS: -8.08182  SlogP: 4.14044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025087  Sterimol/B1: 3.51105  Sterimol/B2: 4.16525  Sterimol/B3: 4.33118
  Sterimol/B4: 4.59329  Sterimol/L: 20.3089 
 
 Surface and Volume Properties
  Accessible surface: 657.491  Positive charged surface: 404.348  Negative charged surface: 253.143  Volume: 350.5
  Hydrophobic surface: 495.708  Hydrophilic surface: 161.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.