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CHEMDIV-ZINC06819128

 MMsINC code: MMs01042637
Type: Neutral
Formula: C18H23N3O3S
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1cc(n(c1)C)C(=O)NC(C)(C)C
InChI:   InChI=1/C18H23N3O3S/c1-18(2,3)19-17(22)16-11-14(12-20(16)4)25(23,24)21-10-9-13-7-5-6-8-15(13)21/h5-8,11-12H,9-10H2,1-4H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=70.1874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.466 g/mol  logS: -2.92408  SlogP: 2.66397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0950785  Sterimol/B1: 1.98166  Sterimol/B2: 4.65263  Sterimol/B3: 6.14069
  Sterimol/B4: 6.78846  Sterimol/L: 15.3466 
 
 Surface and Volume Properties
  Accessible surface: 609.498  Positive charged surface: 392.533  Negative charged surface: 216.965  Volume: 338.625
  Hydrophobic surface: 466.597  Hydrophilic surface: 142.901
 
 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.