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ENAMINE-ZINC03077798

 MMsINC code: MMs01289884
Type: Neutral
Formula: C9H12N2OS
SMILES:   S(CC(=O)C)c1nc(cc(n1)C)C
InChI:   InChI=1/C9H12N2OS/c1-6-4-7(2)11-9(10-6)13-5-8(3)12/h4H,5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.7844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.274 g/mol  logS: -2.87637  SlogP: 1.77454  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0240527  Sterimol/B1: 1.969  Sterimol/B2: 2.51211  Sterimol/B3: 2.51318
  Sterimol/B4: 6.75611  Sterimol/L: 13.215 
 
 Surface and Volume Properties
  Accessible surface: 419.416  Positive charged surface: 256.118  Negative charged surface: 163.299  Volume: 191.375
  Hydrophobic surface: 320.995  Hydrophilic surface: 98.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.