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ENAMINE-ZINC04581546

 MMsINC code: MMs01549356
Type: Neutral
Formula: C19H21NO5S
SMILES:   s1c2CCCc2cc1C(OC(C(=O)c1[nH]c(C)c(C(OC)=O)c1C)C)=O
InChI:   InChI=1/C19H21NO5S/c1-9-15(19(23)24-4)10(2)20-16(9)17(21)11(3)25-18(22)14-8-12-6-5-7-13(12)26-14/h8,11,20H,5-7H2,1-4H3/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=94.9041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.445 g/mol  logS: -4.02506  SlogP: 3.39648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437785  Sterimol/B1: 2.11759  Sterimol/B2: 3.42068  Sterimol/B3: 4.67687
  Sterimol/B4: 6.71502  Sterimol/L: 20.3055 
 
 Surface and Volume Properties
  Accessible surface: 664.139  Positive charged surface: 418.473  Negative charged surface: 245.665  Volume: 346.75
  Hydrophobic surface: 530.103  Hydrophilic surface: 134.036
 
 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.