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ASINEX-ZINC00038514

 MMsINC code: MMs00062173
Type: Neutral
Formula: C17H17NO3S
SMILES:   s1c2c(CCCC2)c(C(OC)=O)c1NC(=O)c1ccccc1
InChI:   InChI=1/C17H17NO3S/c1-21-17(20)14-12-9-5-6-10-13(12)22-16(14)18-15(19)11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10H2,1H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=76.9175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.393 g/mol  logS: -4.79042  SlogP: 3.66574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227497  Sterimol/B1: 2.02381  Sterimol/B2: 2.4545  Sterimol/B3: 3.67702
  Sterimol/B4: 8.82086  Sterimol/L: 16.1531 
 
 Surface and Volume Properties
  Accessible surface: 548.625  Positive charged surface: 349.645  Negative charged surface: 198.98  Volume: 293.75
  Hydrophobic surface: 482.873  Hydrophilic surface: 65.752
 
 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.