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IBS-ZINC02708382

 MMsINC code: MMs01870008
Type: Neutral
Formula: C18H17NO5S
SMILES:   s1c(C)c(C)c(C(OC)=O)c1NC(=O)C1OC(=O)c2c(C1)cccc2
InChI:   InChI=1/C18H17NO5S/c1-9-10(2)25-16(14(9)18(22)23-3)19-15(20)13-8-11-6-4-5-7-12(11)17(21)24-13/h4-7,13H,8H2,1-3H3,(H,19,20)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=102.239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.402 g/mol  logS: -4.76751  SlogP: 2.87171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347526  Sterimol/B1: 3.3053  Sterimol/B2: 3.57041  Sterimol/B3: 5.43036
  Sterimol/B4: 5.64345  Sterimol/L: 16.8316 
 
 Surface and Volume Properties
  Accessible surface: 598.331  Positive charged surface: 342.567  Negative charged surface: 255.764  Volume: 321.375
  Hydrophobic surface: 472.018  Hydrophilic surface: 126.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.