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IFLAB-ZINC02708304

 MMsINC code: MMs01997587
Type: Neutral
Formula: C17H15NO4S
SMILES:   s1c(C)c(C)c(C(OC)=O)c1NC(=O)c1oc2c(c1)cccc2
InChI:   InChI=1/C17H15NO4S/c1-9-10(2)23-16(14(9)17(20)21-3)18-15(19)13-8-11-6-4-5-7-12(11)22-13/h4-8H,1-3H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=74.2579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.376 g/mol  logS: -5.77372  SlogP: 4.15004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0135329  Sterimol/B1: 2.96482  Sterimol/B2: 3.18709  Sterimol/B3: 5.45014
  Sterimol/B4: 5.54726  Sterimol/L: 16.6676 
 
 Surface and Volume Properties
  Accessible surface: 578.906  Positive charged surface: 336.08  Negative charged surface: 237.216  Volume: 298.875
  Hydrophobic surface: 499.186  Hydrophilic surface: 79.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.