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ENAMINE-ZINC00199750

 MMsINC code: MMs01226735
Type: Neutral
Formula: C13H10NO3S-
SMILES:   s1cccc1C(=O)N(C)c1ccccc1C(=O)[O-]
InChI:   InChI=1/C13H11NO3S/c1-14(12(15)11-7-4-8-18-11)10-6-3-2-5-9(10)13(16)17/h2-8H,1H3,(H,16,17)/p-1

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Potential Energy
Epot(MMFF94)=64.566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.293 g/mol  logS: -3.2854  SlogP: 1.3882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.301058  Sterimol/B1: 2.35253  Sterimol/B2: 4.11591  Sterimol/B3: 4.39789
  Sterimol/B4: 7.44569  Sterimol/L: 11.0719 
 
 Surface and Volume Properties
  Accessible surface: 428.784  Positive charged surface: 214.517  Negative charged surface: 214.267  Volume: 234.125
  Hydrophobic surface: 338.701  Hydrophilic surface: 90.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Ions/Tautomers related molecules


MMs01226736
ENAMINE-ZINC00199750