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ENAMINE-ZINC03491482

 MMsINC code: MMs01471556
Type: Tautomer
Formula: C14H16N2O3S
SMILES:   s1c2CC(CCc2c2c1N=C(N(CC(O)=O)C2=O)C)C
InChI:   InChI=1/C14H16N2O3S/c1-7-3-4-9-10(5-7)20-13-12(9)14(19)16(6-11(17)18)8(2)15-13/h7H,3-6H2,1-2H3,(H,17,18)/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.3829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.359 g/mol  logS: -3.6577  SlogP: 2.46314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437695  Sterimol/B1: 2.78975  Sterimol/B2: 2.97655  Sterimol/B3: 3.48471
  Sterimol/B4: 5.96729  Sterimol/L: 14.521 
 
 Surface and Volume Properties
  Accessible surface: 488.105  Positive charged surface: 307.739  Negative charged surface: 180.366  Volume: 261
  Hydrophobic surface: 333.131  Hydrophilic surface: 154.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01471555
ENAMINE-ZINC03491482