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CHEMDIV-ZINC06802826

 MMsINC code: MMs01029923
Type: Neutral
Formula: C19H27N3O2S
SMILES:   S1CC(=O)N(c2c1nc(cc2C)C)CC(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C19H27N3O2S/c1-11-6-5-7-15(14(11)4)21-16(23)9-22-17(24)10-25-19-18(22)12(2)8-13(3)20-19/h8,11,14-15H,5-7,9-10H2,1-4H3,(H,21,23)/t11-,14+,15-/m1/s1

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Potential Energy
Epot(MMFF94)=118.934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.51 g/mol  logS: -4.5389  SlogP: 3.07804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112547  Sterimol/B1: 2.3033  Sterimol/B2: 3.38821  Sterimol/B3: 6.03269
  Sterimol/B4: 6.98252  Sterimol/L: 15.8257 
 
 Surface and Volume Properties
  Accessible surface: 613.662  Positive charged surface: 405.198  Negative charged surface: 208.464  Volume: 353.125
  Hydrophobic surface: 471.129  Hydrophilic surface: 142.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.