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MAYBRIDGE-ZINC04338229

 MMsINC code: MMs02169148
Type: Tautomer
Formula: C11H13NO3S
SMILES:   s1cccc1C(=O)C(\C(=N/C)\C)C(OC)=O
InChI:   InChI=1/C11H13NO3S/c1-7(12-2)9(11(14)15-3)10(13)8-5-4-6-16-8/h4-6,9H,1-3H3/b12-7-/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.8754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.295 g/mol  logS: -2.09459  SlogP: 1.8107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221955  Sterimol/B1: 2.20732  Sterimol/B2: 4.05759  Sterimol/B3: 5.10459
  Sterimol/B4: 5.92656  Sterimol/L: 13.0094 
 
 Surface and Volume Properties
  Accessible surface: 442.016  Positive charged surface: 280.092  Negative charged surface: 161.924  Volume: 220
  Hydrophobic surface: 378.873  Hydrophilic surface: 63.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs02169147
MAYBRIDGE-ZINC04338229