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ENAMINE-ZINC03580130

 MMsINC code: MMs01517140
Type: Neutral
Formula: C15H19N3OS
SMILES:   S(CC(=O)NC(CCC)C)c1ncnc2c1cccc2
InChI:   InChI=1/C15H19N3OS/c1-3-6-11(2)18-14(19)9-20-15-12-7-4-5-8-13(12)16-10-17-15/h4-5,7-8,10-11H,3,6,9H2,1-2H3,(H,18,19)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=38.3135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.403 g/mol  logS: -5.01106  SlogP: 3.0267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503406  Sterimol/B1: 2.37144  Sterimol/B2: 2.8472  Sterimol/B3: 4.80823
  Sterimol/B4: 6.05301  Sterimol/L: 17.5957 
 
 Surface and Volume Properties
  Accessible surface: 556.305  Positive charged surface: 369.12  Negative charged surface: 181.684  Volume: 283.5
  Hydrophobic surface: 382.167  Hydrophilic surface: 174.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.