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NCID-ZINC01624295

 MMsINC code: MMs02271350
Type: Neutral
Formula: C14H13NO4S
SMILES:   S(=O)(=O)(Cc1ccc(cc1)C(O)=O)c1ccc(N)cc1
InChI:   InChI=1/C14H13NO4S/c15-12-5-7-13(8-6-12)20(18,19)9-10-1-3-11(4-2-10)14(16)17/h1-8H,9,15H2,(H,16,17)

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Potential Energy
Epot(MMFF94)=66.4796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.327 g/mol  logS: -2.98375  SlogP: 2.2073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221265  Sterimol/B1: 2.36572  Sterimol/B2: 2.46104  Sterimol/B3: 3.78913
  Sterimol/B4: 4.95877  Sterimol/L: 17.2024 
 
 Surface and Volume Properties
  Accessible surface: 497.832  Positive charged surface: 273.147  Negative charged surface: 224.685  Volume: 255
  Hydrophobic surface: 290.758  Hydrophilic surface: 207.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules


MMs02271351
NCID-ZINC01624295