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PUBCHEM-ZINC02743956

 MMsINC code: MMs02915077
Type: Neutral
Formula: C15H18N2O2S2
SMILES:   s1c(C)c(C)c(C(=O)N)c1NC(=O)c1cc(sc1)CCC
InChI:   InChI=1/C15H18N2O2S2/c1-4-5-11-6-10(7-20-11)14(19)17-15-12(13(16)18)8(2)9(3)21-15/h6-7H,4-5H2,1-3H3,(H2,16,18)(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.453 g/mol  logS: -4.72999  SlogP: 3.73011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023656  Sterimol/B1: 2.91636  Sterimol/B2: 3.27843  Sterimol/B3: 4.20213
  Sterimol/B4: 5.88466  Sterimol/L: 17.4227 
 
 Surface and Volume Properties
  Accessible surface: 570.008  Positive charged surface: 314.76  Negative charged surface: 255.249  Volume: 295.75
  Hydrophobic surface: 419.804  Hydrophilic surface: 150.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.