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NCID-ZINC01573692

 MMsINC code: MMs02233048
Type: Neutral
Formula: C12H14N2OS2
SMILES:   s1c2cc(NC(=O)C)ccc2nc1SC(C)C
InChI:   InChI=1/C12H14N2OS2/c1-7(2)16-12-14-10-5-4-9(13-8(3)15)6-11(10)17-12/h4-7H,1-3H3,(H,13,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.8201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.389 g/mol  logS: -4.557  SlogP: 3.7552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236616  Sterimol/B1: 2.41142  Sterimol/B2: 3.17564  Sterimol/B3: 3.5945
  Sterimol/B4: 5.23003  Sterimol/L: 16.1138 
 
 Surface and Volume Properties
  Accessible surface: 492.449  Positive charged surface: 273.03  Negative charged surface: 219.418  Volume: 244.5
  Hydrophobic surface: 348.74  Hydrophilic surface: 143.709
 
 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.