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ENAMINE-ZINC03422609

 MMsINC code: MMs01432771
Type: Neutral
Formula: C18H17NO4S
SMILES:   S(CC(OCC(=O)N1CCCC1=O)=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C18H17NO4S/c20-16-6-3-9-19(16)17(21)11-23-18(22)12-24-15-8-7-13-4-1-2-5-14(13)10-15/h1-2,4-5,7-8,10H,3,6,9,11-12H2

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Potential Energy
Epot(MMFF94)=61.8981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.403 g/mol  logS: -5.37875  SlogP: 2.6241  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00630111  Sterimol/B1: 2.61196  Sterimol/B2: 2.87593  Sterimol/B3: 3.32824
  Sterimol/B4: 4.6404  Sterimol/L: 20.8534 
 
 Surface and Volume Properties
  Accessible surface: 609.166  Positive charged surface: 345.834  Negative charged surface: 252.26  Volume: 313.25
  Hydrophobic surface: 460.555  Hydrophilic surface: 148.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.