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ENAMINE-ZINC03178543

 MMsINC code: MMs01296691
Type: Neutral
Formula: C18H17NO5S
SMILES:   S1(=O)(=O)c2c(ccc(c2)C(OCCN(C)C)=O)C(=O)c2c1cccc2
InChI:   InChI=1/C18H17NO5S/c1-19(2)9-10-24-18(21)12-7-8-14-16(11-12)25(22,23)15-6-4-3-5-13(15)17(14)20/h3-8,11H,9-10H2,1-2H3

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Potential Energy
Epot(MMFF94)=80.0412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.402 g/mol  logS: -4.05636  SlogP: 1.7822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390967  Sterimol/B1: 2.33646  Sterimol/B2: 4.19284  Sterimol/B3: 4.33114
  Sterimol/B4: 5.07775  Sterimol/L: 18.1449 
 
 Surface and Volume Properties
  Accessible surface: 592.237  Positive charged surface: 360.69  Negative charged surface: 231.547  Volume: 316.25
  Hydrophobic surface: 458.184  Hydrophilic surface: 134.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs01296692
ENAMINE-ZINC03178543