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NCID-ZINC01726596

 MMsINC code: MMs02350312
Type: Ionized
Formula: C15H8NO3S-
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)/p-1

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Potential Energy
Epot(MMFF94)=55.9479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.299 g/mol  logS: -3.92983  SlogP: 1.8908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0983931  Sterimol/B1: 2.95409  Sterimol/B2: 3.42396  Sterimol/B3: 4.40235
  Sterimol/B4: 5.2178  Sterimol/L: 14.443 
 
 Surface and Volume Properties
  Accessible surface: 455.821  Positive charged surface: 210.487  Negative charged surface: 242.25  Volume: 244.125
  Hydrophobic surface: 343.353  Hydrophilic surface: 112.468
 
 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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Parent related molecule:


MMs02350311
NCID-ZINC01726596