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IFLAB-ZINC02708376

 MMsINC code: MMs01997619
Type: Neutral
Formula: C21H21NO5S
SMILES:   s1c2c(CCCC2)c(C(OCC)=O)c1NC(=O)C1OC(=O)c2c(C1)cccc2
InChI:   InChI=1/C21H21NO5S/c1-2-26-21(25)17-14-9-5-6-10-16(14)28-19(17)22-18(23)15-11-12-7-3-4-8-13(12)20(24)27-15/h3-4,7-8,15H,2,5-6,9-11H2,1H3,(H,22,23)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=99.1242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.467 g/mol  logS: -5.70967  SlogP: 3.52371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611826  Sterimol/B1: 2.52035  Sterimol/B2: 3.02186  Sterimol/B3: 5.0267
  Sterimol/B4: 9.97072  Sterimol/L: 18.2507 
 
 Surface and Volume Properties
  Accessible surface: 667.525  Positive charged surface: 414.041  Negative charged surface: 253.484  Volume: 360
  Hydrophobic surface: 522.612  Hydrophilic surface: 144.913
 
 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.