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PUBCHEM-ZINC00458372

 MMsINC code: MMs02687024
Type: Neutral
Formula: C13H13NOS3
SMILES:   S1C(=O)/C(/N=C1SCC)=C/c1ccc(SC)cc1
InChI:   InChI=1/C13H13NOS3/c1-3-17-13-14-11(12(15)18-13)8-9-4-6-10(16-2)7-5-9/h4-8H,3H2,1-2H3/b11-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.06 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.451 g/mol  logS: -5.74066  SlogP: 4.1319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279262  Sterimol/B1: 2.46171  Sterimol/B2: 4.15673  Sterimol/B3: 4.35277
  Sterimol/B4: 4.50693  Sterimol/L: 17.3513 
 
 Surface and Volume Properties
  Accessible surface: 518.312  Positive charged surface: 259.776  Negative charged surface: 258.535  Volume: 265.5
  Hydrophobic surface: 325.603  Hydrophilic surface: 192.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.