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PUBCHEM-ZINC05430810

 MMsINC code: MMs03267795
Type: Neutral
Formula: C13H13NO2S2
SMILES:   S1\C(=C/c2ccc(O)cc2)\C(=O)N(CCC)C1=S
InChI:   InChI=1/C13H13NO2S2/c1-2-7-14-12(16)11(18-13(14)17)8-9-3-5-10(15)6-4-9/h3-6,8,15H,2,7H2,1H3/b11-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.384 g/mol  logS: -4.40498  SlogP: 3.0034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474405  Sterimol/B1: 2.31919  Sterimol/B2: 2.88973  Sterimol/B3: 2.9173
  Sterimol/B4: 7.37951  Sterimol/L: 13.3391 
 
 Surface and Volume Properties
  Accessible surface: 484.876  Positive charged surface: 251.22  Negative charged surface: 233.656  Volume: 252.375
  Hydrophobic surface: 281.063  Hydrophilic surface: 203.813
 
 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.