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IFLAB-ZINC00936525

 MMsINC code: MMs01980528
Type: Neutral
Formula: C19H21NO4S
SMILES:   s1c2CC(CCc2c(C(OCC)=O)c1NC(=O)c1ccc(O)cc1)C
InChI:   InChI=1/C19H21NO4S/c1-3-24-19(23)16-14-9-4-11(2)10-15(14)25-18(16)20-17(22)12-5-7-13(21)8-6-12/h5-8,11,21H,3-4,9-10H2,1-2H3,(H,20,22)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=81.3222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.446 g/mol  logS: -5.2709  SlogP: 4.00744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345272  Sterimol/B1: 2.12123  Sterimol/B2: 2.49255  Sterimol/B3: 4.71648
  Sterimol/B4: 9.7413  Sterimol/L: 17.9726 
 
 Surface and Volume Properties
  Accessible surface: 624.027  Positive charged surface: 393.646  Negative charged surface: 230.381  Volume: 333.875
  Hydrophobic surface: 466.871  Hydrophilic surface: 157.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.