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ENAMINE-ZINC03448647

 MMsINC code: MMs01449002
Type: Neutral
Formula: C17H20N2O3S
SMILES:   s1c2cc(ccc2nc1)C(OCC(=O)NC1CCCCC1C)=O
InChI:   InChI=1/C17H20N2O3S/c1-11-4-2-3-5-13(11)19-16(20)9-22-17(21)12-6-7-14-15(8-12)23-10-18-14/h6-8,10-11,13H,2-5,9H2,1H3,(H,19,20)/t11-,13+/m1/s1

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Potential Energy
Epot(MMFF94)=56.6798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.424 g/mol  logS: -4.2972  SlogP: 3.148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596557  Sterimol/B1: 2.10244  Sterimol/B2: 2.49382  Sterimol/B3: 5.34821
  Sterimol/B4: 5.605  Sterimol/L: 18.7703 
 
 Surface and Volume Properties
  Accessible surface: 584.277  Positive charged surface: 375.849  Negative charged surface: 208.428  Volume: 308.5
  Hydrophobic surface: 437.996  Hydrophilic surface: 146.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.