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IFLAB-ZINC05299152

 MMsINC code: MMs02089535
Type: Neutral
Formula: C12H14N2OS2
SMILES:   s1c2cc(SC)ccc2nc1NC(=O)CCC
InChI:   InChI=1/C12H14N2OS2/c1-3-4-11(15)14-12-13-9-6-5-8(16-2)7-10(9)17-12/h5-7H,3-4H2,1-2H3,(H,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.4921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.389 g/mol  logS: -4.61957  SlogP: 3.7568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0100794  Sterimol/B1: 2.37468  Sterimol/B2: 2.37653  Sterimol/B3: 2.6905
  Sterimol/B4: 5.517  Sterimol/L: 17.5252 
 
 Surface and Volume Properties
  Accessible surface: 502.722  Positive charged surface: 288.866  Negative charged surface: 213.856  Volume: 246.625
  Hydrophobic surface: 360.029  Hydrophilic surface: 142.693
 
 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.