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ENAMINE-ZINC03371824

 MMsINC code: MMs01402310
Type: Neutral
Formula: C16H21N3O2S
SMILES:   s1c2c(nc1CCCC(=O)N(C(C)C)CC(=O)N)cccc2
InChI:   InChI=1/C16H21N3O2S/c1-11(2)19(10-14(17)20)16(21)9-5-8-15-18-12-6-3-4-7-13(12)22-15/h3-4,6-7,11H,5,8-10H2,1-2H3,(H2,17,20)

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Potential Energy
Epot(MMFF94)=55.9728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.429 g/mol  logS: -3.02009  SlogP: 2.34127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572584  Sterimol/B1: 2.16912  Sterimol/B2: 3.7312  Sterimol/B3: 5.0324
  Sterimol/B4: 5.72663  Sterimol/L: 16.9377 
 
 Surface and Volume Properties
  Accessible surface: 579.462  Positive charged surface: 363.551  Negative charged surface: 215.911  Volume: 306.75
  Hydrophobic surface: 401.661  Hydrophilic surface: 177.801
 
 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.