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IBS-ZINC00272331

 MMsINC code: MMs01734216
Type: Neutral
Formula: C13H11NO3S
SMILES:   s1cc(-c2ccccc2)c(C(O)=O)c1NC(=O)C
InChI:   InChI=1/C13H11NO3S/c1-8(15)14-12-11(13(16)17)10(7-18-12)9-5-3-2-4-6-9/h2-7H,1H3,(H,14,15)(H,16,17)

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Potential Energy
Epot(MMFF94)=55.6338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.301 g/mol  logS: -3.95512  SlogP: 3.0717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409817  Sterimol/B1: 2.99882  Sterimol/B2: 3.33831  Sterimol/B3: 4.44061
  Sterimol/B4: 4.52789  Sterimol/L: 14.9266 
 
 Surface and Volume Properties
  Accessible surface: 459.823  Positive charged surface: 232.027  Negative charged surface: 227.796  Volume: 232.375
  Hydrophobic surface: 338.586  Hydrophilic surface: 121.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs01734217
IBS-ZINC00272331