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AURORAFEINCHEMIE-ZINC06666586

 MMsINC code: MMs00478965
Type: Ionized
Formula: C12H10NO5S-
SMILES:   S(=O)(CC(=O)[O-])C=1C(=O)N(c2c(cccc2)C=1O)C
InChI:   InChI=1/C12H11NO5S/c1-13-8-5-3-2-4-7(8)10(16)11(12(13)17)19(18)6-9(14)15/h2-5,16H,6H2,1H3,(H,14,15)/p-1/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=22.5331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.28 g/mol  logS: -2.36577  SlogP: -0.6118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817622  Sterimol/B1: 2.33822  Sterimol/B2: 3.70075  Sterimol/B3: 3.95323
  Sterimol/B4: 7.32804  Sterimol/L: 12.4464 
 
 Surface and Volume Properties
  Accessible surface: 441.845  Positive charged surface: 247.222  Negative charged surface: 194.623  Volume: 230.375
  Hydrophobic surface: 266.326  Hydrophilic surface: 175.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00478964
AURORAFEINCHEMIE-ZINC06666586