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CHEMDIV-ZINC00427044

 MMsINC code: MMs00851989
Type: Neutral
Formula: C18H26N2O2S
SMILES:   s1cccc1CN1C(CCC1=O)(C(=O)NC1CCC(CC1)C)C
InChI:   InChI=1/C18H26N2O2S/c1-13-5-7-14(8-6-13)19-17(22)18(2)10-9-16(21)20(18)12-15-4-3-11-23-15/h3-4,11,13-14H,5-10,12H2,1-2H3,(H,19,22)/t13-,14-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=57.8281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.484 g/mol  logS: -3.95036  SlogP: 3.5905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147807  Sterimol/B1: 3.75968  Sterimol/B2: 4.27266  Sterimol/B3: 5.44175
  Sterimol/B4: 5.70775  Sterimol/L: 14.4377 
 
 Surface and Volume Properties
  Accessible surface: 570.369  Positive charged surface: 380.46  Negative charged surface: 189.909  Volume: 331
  Hydrophobic surface: 486.892  Hydrophilic surface: 83.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.