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ENAMINE-ZINC06608077

 MMsINC code: MMs01685597
Type: Neutral
Formula: C16H16N4O2S
SMILES:   S(CC(=O)N1c2c(NC(=O)CC1C)cccc2)c1ncccn1
InChI:   InChI=1/C16H16N4O2S/c1-11-9-14(21)19-12-5-2-3-6-13(12)20(11)15(22)10-23-16-17-7-4-8-18-16/h2-8,11H,9-10H2,1H3,(H,19,21)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=80.8431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.396 g/mol  logS: -4.36138  SlogP: 2.3326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144211  Sterimol/B1: 2.27932  Sterimol/B2: 3.0353  Sterimol/B3: 6.37237
  Sterimol/B4: 7.38612  Sterimol/L: 14.5965 
 
 Surface and Volume Properties
  Accessible surface: 544.298  Positive charged surface: 336.579  Negative charged surface: 207.718  Volume: 295.25
  Hydrophobic surface: 367.351  Hydrophilic surface: 176.947
 
 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.