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ENAMINE-ZINC03887686

 MMsINC code: MMs01528850
Type: Neutral
Formula: C16H14NO3S-
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)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.4079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.358 g/mol  logS: -5.36524  SlogP: 2.6833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039941  Sterimol/B1: 2.63497  Sterimol/B2: 3.37018  Sterimol/B3: 4.10243
  Sterimol/B4: 5.169  Sterimol/L: 17.223 
 
 Surface and Volume Properties
  Accessible surface: 534.532  Positive charged surface: 278.033  Negative charged surface: 256.499  Volume: 279.75
  Hydrophobic surface: 423.962  Hydrophilic surface: 110.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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


MMs01528851
ENAMINE-ZINC03887686