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PUBCHEM-ZINC04646209

 MMsINC code: MMs03144964
Type: Neutral
Formula: C13H16N2OS2
SMILES:   s1cccc1C=1NC(=O)C=C(N=1)CSC(C)(C)C
InChI:   InChI=1/C13H16N2OS2/c1-13(2,3)18-8-9-7-11(16)15-12(14-9)10-5-4-6-17-10/h4-7H,8H2,1-3H3,(H,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.1009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.416 g/mol  logS: -4.51348  SlogP: 3.0401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549611  Sterimol/B1: 3.11202  Sterimol/B2: 3.86413  Sterimol/B3: 5.18883
  Sterimol/B4: 5.57804  Sterimol/L: 14.8944 
 
 Surface and Volume Properties
  Accessible surface: 512.791  Positive charged surface: 271.788  Negative charged surface: 241.003  Volume: 262.625
  Hydrophobic surface: 346.504  Hydrophilic surface: 166.287
 
 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.