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NCID-ZINC01726596

 MMsINC code: MMs02350311
Type: Neutral
Formula: C15H9NO3S
SMILES:   s1cc(c2c1cccc2)C(=O)c1cnccc1C(O)=O
InChI:   InChI=1/C15H9NO3S/c17-14(11-7-16-6-5-10(11)15(18)19)12-8-20-13-4-2-1-3-9(12)13/h1-8H,(H,18,19)

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Potential Energy
Epot(MMFF94)=60.3291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.307 g/mol  logS: -3.66938  SlogP: 3.2255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125572  Sterimol/B1: 2.39841  Sterimol/B2: 4.0335  Sterimol/B3: 5.31104
  Sterimol/B4: 5.88082  Sterimol/L: 14.3723 
 
 Surface and Volume Properties
  Accessible surface: 466.852  Positive charged surface: 248.961  Negative charged surface: 214.336  Volume: 246
  Hydrophobic surface: 352.313  Hydrophilic surface: 114.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02350312
NCID-ZINC01726596