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ENAMINE-ZINC03168375

 MMsINC code: MMs01293408
Type: Neutral
Formula: C16H20N4O3S
SMILES:   S(=O)(=O)(N1CCCC1C(=O)Nc1n[nH]c(c1)C)c1ccc(cc1)C
InChI:   InChI=1/C16H20N4O3S/c1-11-5-7-13(8-6-11)24(22,23)20-9-3-4-14(20)16(21)17-15-10-12(2)18-19-15/h5-8,10,14H,3-4,9H2,1-2H3,(H2,17,18,19,21)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=56.1452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.427 g/mol  logS: -3.38186  SlogP: 1.81834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0977763  Sterimol/B1: 2.57617  Sterimol/B2: 3.03664  Sterimol/B3: 5.41859
  Sterimol/B4: 7.68388  Sterimol/L: 17.4209 
 
 Surface and Volume Properties
  Accessible surface: 591.099  Positive charged surface: 362.36  Negative charged surface: 228.739  Volume: 314.125
  Hydrophobic surface: 437.709  Hydrophilic surface: 153.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.