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ENAMINE-ZINC02628595

 MMsINC code: MMs01260652
Type: Neutral
Formula: C15H15NO5S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(O)=O)c1ccc(cc1)C(O)C
InChI:   InChI=1/C15H15NO5S/c1-10(17)11-4-8-14(9-5-11)22(20,21)16-13-6-2-12(3-7-13)15(18)19/h2-10,16-17H,1H3,(H,18,19)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=48.1435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.353 g/mol  logS: -3.11435  SlogP: 2.3344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104265  Sterimol/B1: 2.95517  Sterimol/B2: 3.72791  Sterimol/B3: 4.2671
  Sterimol/B4: 6.9234  Sterimol/L: 14.8048 
 
 Surface and Volume Properties
  Accessible surface: 528.617  Positive charged surface: 292.125  Negative charged surface: 236.492  Volume: 278.875
  Hydrophobic surface: 286.82  Hydrophilic surface: 241.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01260653
ENAMINE-ZINC02628595