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NANOSIN-ZINC00244054

 MMsINC code: MMs02191292
Type: Neutral
Formula: C13H17NO4S
SMILES:   S(=O)(=O)(NC(C)(C)C)c1ccc(cc1)\C=C\C(O)=O
InChI:   InChI=1/C13H17NO4S/c1-13(2,3)14-19(17,18)11-7-4-10(5-8-11)6-9-12(15)16/h4-9,14H,1-3H3,(H,15,16)/b9-6+

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Potential Energy
Epot(MMFF94)=35.56 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.348 g/mol  logS: -2.67971  SlogP: 1.8612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106073  Sterimol/B1: 2.49374  Sterimol/B2: 3.38212  Sterimol/B3: 4.66313
  Sterimol/B4: 5.87495  Sterimol/L: 15.1576 
 
 Surface and Volume Properties
  Accessible surface: 486.539  Positive charged surface: 262.773  Negative charged surface: 223.766  Volume: 256.25
  Hydrophobic surface: 265.093  Hydrophilic surface: 221.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02191293
NANOSIN-ZINC00244054