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ENAMINE-ZINC07007382

 MMsINC code: MMs01719968
Type: Neutral
Formula: C12H12N2OS
SMILES:   s1c(cnc1NC(=O)c1cc(ccc1)C)C
InChI:   InChI=1/C12H12N2OS/c1-8-4-3-5-10(6-8)11(15)14-12-13-7-9(2)16-12/h3-7H,1-2H3,(H,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.3805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.307 g/mol  logS: -3.61355  SlogP: 3.01224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00698696  Sterimol/B1: 2.18306  Sterimol/B2: 2.38224  Sterimol/B3: 2.51242
  Sterimol/B4: 5.86886  Sterimol/L: 15.4364 
 
 Surface and Volume Properties
  Accessible surface: 456.069  Positive charged surface: 259.723  Negative charged surface: 196.346  Volume: 220
  Hydrophobic surface: 394.374  Hydrophilic surface: 61.695
 
 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.