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MAYBRIDGE-ZINC04338229

 MMsINC code: MMs02169147
Type: Neutral
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)=38.0324 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: 0.141105  Sterimol/B1: 2.75991  Sterimol/B2: 3.49787  Sterimol/B3: 4.45622
  Sterimol/B4: 6.13541  Sterimol/L: 13.0898 
 
 Surface and Volume Properties
  Accessible surface: 451.597  Positive charged surface: 291.662  Negative charged surface: 159.934  Volume: 222.25
  Hydrophobic surface: 393.768  Hydrophilic surface: 57.829
 
 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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Ions/Tautomers related molecules


MMs02169148
MAYBRIDGE-ZINC04338229