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ENAMINE-ZINC03887686

 MMsINC code: MMs01528851
Type: Tautomer
Formula: C16H15NO3S
SMILES:   s1cc(-c2ccccc2)c(C(O)=O)c1NC(=O)C=C(C)C
InChI:   InChI=1/C16H15NO3S/c1-10(2)8-13(18)17-15-14(16(19)20)12(9-21-15)11-6-4-3-5-7-11/h3-9H,1-2H3,(H,17,18)(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.6065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.366 g/mol  logS: -5.10479  SlogP: 4.018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284215  Sterimol/B1: 2.30993  Sterimol/B2: 3.00064  Sterimol/B3: 3.89023
  Sterimol/B4: 6.09302  Sterimol/L: 17.3274 
 
 Surface and Volume Properties
  Accessible surface: 536.309  Positive charged surface: 284.871  Negative charged surface: 251.438  Volume: 281
  Hydrophobic surface: 425.528  Hydrophilic surface: 110.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs01528850
ENAMINE-ZINC03887686