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ENAMINE-ZINC01470243

 MMsINC code: MMs01241575
Type: Neutral
Formula: C13H16N2O2S2
SMILES:   s1cccc1C1NC(=S)NC(C)=C1C(OC(C)C)=O
InChI:   InChI=1/C13H16N2O2S2/c1-7(2)17-12(16)10-8(3)14-13(18)15-11(10)9-5-4-6-19-9/h4-7,11H,1-3H3,(H2,14,15,18)/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.1577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.415 g/mol  logS: -4.19529  SlogP: 2.588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183104  Sterimol/B1: 2.23414  Sterimol/B2: 3.11658  Sterimol/B3: 4.54215
  Sterimol/B4: 7.95772  Sterimol/L: 13.4448 
 
 Surface and Volume Properties
  Accessible surface: 490.056  Positive charged surface: 262.665  Negative charged surface: 227.391  Volume: 268.375
  Hydrophobic surface: 317.777  Hydrophilic surface: 172.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.