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ENAMINE-ZINC05034989

 MMsINC code: MMs01577982
Type: Neutral
Formula: C17H21N3O2S2
SMILES:   s1c2c(nc1SC(C(=O)NC(=O)NC1CCCCC1)C)cccc2
InChI:   InChI=1/C17H21N3O2S2/c1-11(23-17-19-13-9-5-6-10-14(13)24-17)15(21)20-16(22)18-12-7-3-2-4-8-12/h5-6,9-12H,2-4,7-8H2,1H3,(H2,18,20,21,22)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=47.2617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.506 g/mol  logS: -5.89258  SlogP: 3.9354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281738  Sterimol/B1: 2.51495  Sterimol/B2: 2.83662  Sterimol/B3: 4.75289
  Sterimol/B4: 4.83516  Sterimol/L: 21.0959 
 
 Surface and Volume Properties
  Accessible surface: 616.003  Positive charged surface: 377.843  Negative charged surface: 238.16  Volume: 332
  Hydrophobic surface: 445.943  Hydrophilic surface: 170.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.