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ENAMINE-ZINC04977375

 MMsINC code: MMs01570916
Type: Neutral
Formula: C21H20N2O3S
SMILES:   s1c2c(nc1CCC(OCC(=O)N1c3c(CC1C)cccc3)=O)cccc2
InChI:   InChI=1/C21H20N2O3S/c1-14-12-15-6-2-4-8-17(15)23(14)20(24)13-26-21(25)11-10-19-22-16-7-3-5-9-18(16)27-19/h2-9,14H,10-13H2,1H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=86.9668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.468 g/mol  logS: -4.62845  SlogP: 3.74984  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0271642  Sterimol/B1: 2.22444  Sterimol/B2: 3.34827  Sterimol/B3: 4.60095
  Sterimol/B4: 8.13659  Sterimol/L: 20.7368 
 
 Surface and Volume Properties
  Accessible surface: 657.436  Positive charged surface: 384.223  Negative charged surface: 273.213  Volume: 353.125
  Hydrophobic surface: 549.311  Hydrophilic surface: 108.125
 
 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.