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PUBCHEM-ZINC05869959

 MMsINC code: MMs03424733
Type: Neutral
Formula: C13H13NO2S2
SMILES:   S1\C(=C/c2cc(O)ccc2)\C(=O)N(CCC)C1=S
InChI:   InChI=1/C13H13NO2S2/c1-2-6-14-12(16)11(18-13(14)17)8-9-4-3-5-10(15)7-9/h3-5,7-8,15H,2,6H2,1H3/b11-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8651 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: 0.0611365  Sterimol/B1: 2.8101  Sterimol/B2: 2.82319  Sterimol/B3: 3.21264
  Sterimol/B4: 7.20863  Sterimol/L: 13.3796 
 
 Surface and Volume Properties
  Accessible surface: 486.266  Positive charged surface: 249.627  Negative charged surface: 236.639  Volume: 254
  Hydrophobic surface: 283.114  Hydrophilic surface: 203.152
 
 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.