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PUBCHEM-ZINC00745629

 MMsINC code: MMs02736298
Type: Neutral
Formula: C18H28N2O2S2
SMILES:   S1CC(N(C(=O)c2sccc2)C1CC(C)C)C(=O)NCCC(C)C
InChI:   InChI=1/C18H28N2O2S2/c1-12(2)7-8-19-17(21)14-11-24-16(10-13(3)4)20(14)18(22)15-6-5-9-23-15/h5-6,9,12-14,16H,7-8,10-11H2,1-4H3,(H,19,21)/t14-,16-/m1/s1

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Potential Energy
Epot(MMFF94)=152.815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.566 g/mol  logS: -5.54455  SlogP: 3.8402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438599  Sterimol/B1: 3.20403  Sterimol/B2: 3.92479  Sterimol/B3: 4.3088
  Sterimol/B4: 7.45893  Sterimol/L: 17.9166 
 
 Surface and Volume Properties
  Accessible surface: 629.265  Positive charged surface: 416.376  Negative charged surface: 212.889  Volume: 355.375
  Hydrophobic surface: 478.976  Hydrophilic surface: 150.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.