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ENAMINE-ZINC03592572

 MMsINC code: MMs01519173
Type: Neutral
Formula: C17H19N3O2S
SMILES:   s1c2c(nc1CN1C(=O)C3(NC1=O)CCC(CC3)C)cccc2
InChI:   InChI=1/C17H19N3O2S/c1-11-6-8-17(9-7-11)15(21)20(16(22)19-17)10-14-18-12-4-2-3-5-13(12)23-14/h2-5,11H,6-10H2,1H3,(H,19,22)/t11-,17-

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Potential Energy
Epot(MMFF94)=32.7187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.424 g/mol  logS: -4.30568  SlogP: 3.5634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0931911  Sterimol/B1: 2.3319  Sterimol/B2: 3.73213  Sterimol/B3: 4.1924
  Sterimol/B4: 7.25382  Sterimol/L: 15.6898 
 
 Surface and Volume Properties
  Accessible surface: 549.655  Positive charged surface: 349.826  Negative charged surface: 199.829  Volume: 304.625
  Hydrophobic surface: 426.952  Hydrophilic surface: 122.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.