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PUBCHEM-ZINC02735878

 MMsINC code: MMs02913442
Type: Neutral
Formula: C16H19NO3S2
SMILES:   s1c(NC(=O)c2cc(sc2)CC)c(cc1CC)C(OCC)=O
InChI:   InChI=1/C16H19NO3S2/c1-4-11-7-10(9-21-11)14(18)17-15-13(16(19)20-6-3)8-12(5-2)22-15/h7-9H,4-6H2,1-3H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.3337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.464 g/mol  logS: -4.71289  SlogP: 4.36334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281578  Sterimol/B1: 2.09703  Sterimol/B2: 3.64877  Sterimol/B3: 6.26588
  Sterimol/B4: 6.34569  Sterimol/L: 16.8602 
 
 Surface and Volume Properties
  Accessible surface: 608.028  Positive charged surface: 377.119  Negative charged surface: 230.91  Volume: 313
  Hydrophobic surface: 477.527  Hydrophilic surface: 130.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.