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ENAMINE-ZINC04207356

 MMsINC code: MMs01534938
Type: Neutral
Formula: C12H10NO3S-
SMILES:   s1c(nc(C)c1C(=O)[O-])-c1ccc(OC)cc1
InChI:   InChI=1/C12H11NO3S/c1-7-10(12(14)15)17-11(13-7)8-3-5-9(16-2)6-4-8/h3-6H,1-2H3,(H,14,15)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.1446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.282 g/mol  logS: -3.68671  SlogP: 1.49062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00866935  Sterimol/B1: 2.38562  Sterimol/B2: 2.39157  Sterimol/B3: 2.40814
  Sterimol/B4: 6.13929  Sterimol/L: 15.4984 
 
 Surface and Volume Properties
  Accessible surface: 449.553  Positive charged surface: 254.648  Negative charged surface: 194.905  Volume: 221.625
  Hydrophobic surface: 344.84  Hydrophilic surface: 104.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs01534939
ENAMINE-ZINC04207356