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ENAMINE-ZINC02665174

 MMsINC code: MMs01284802
Type: Neutral
Formula: C19H19N3O3S2
SMILES:   s1c2c(nc1NC(=O)C1N(S(=O)(=O)CC)Cc3c(C1)cccc3)cccc2
InChI:   InChI=1/C19H19N3O3S2/c1-2-27(24,25)22-12-14-8-4-3-7-13(14)11-16(22)18(23)21-19-20-15-9-5-6-10-17(15)26-19/h3-10,16H,2,11-12H2,1H3,(H,20,21,23)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=84.15 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.511 g/mol  logS: -5.03684  SlogP: 3.27777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474884  Sterimol/B1: 2.18147  Sterimol/B2: 2.86944  Sterimol/B3: 4.23745
  Sterimol/B4: 7.91896  Sterimol/L: 18.4485 
 
 Surface and Volume Properties
  Accessible surface: 606.204  Positive charged surface: 333.521  Negative charged surface: 272.682  Volume: 349.875
  Hydrophobic surface: 491.043  Hydrophilic surface: 115.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.