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ENAMINE-ZINC03240600

 MMsINC code: MMs01324575
Type: Neutral
Formula: C18H17NO4S
SMILES:   s1cccc1C(=O)N1CCCC1C(OCC(=O)c1ccccc1)=O
InChI:   InChI=1/C18H17NO4S/c20-15(13-6-2-1-3-7-13)12-23-18(22)14-8-4-10-19(14)17(21)16-9-5-11-24-16/h1-3,5-7,9,11,14H,4,8,10,12H2/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=92.2261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.403 g/mol  logS: -4.29149  SlogP: 2.7788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430855  Sterimol/B1: 2.73286  Sterimol/B2: 3.8573  Sterimol/B3: 3.97251
  Sterimol/B4: 6.31618  Sterimol/L: 18.1189 
 
 Surface and Volume Properties
  Accessible surface: 596.643  Positive charged surface: 322.006  Negative charged surface: 274.637  Volume: 314.25
  Hydrophobic surface: 505.808  Hydrophilic surface: 90.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.