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CHEMDIV-ZINC04931249

 MMsINC code: MMs00970088
Type: Neutral
Formula: C17H22N4O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)Nc1ccc(cc1)CC)c1nc[nH]c1
InChI:   InChI=1/C17H22N4O3S/c1-2-13-5-7-15(8-6-13)20-17(22)14-4-3-9-21(11-14)25(23,24)16-10-18-12-19-16/h5-8,10,12,14H,2-4,9,11H2,1H3,(H,18,19)(H,20,22)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=72.4713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.454 g/mol  logS: -3.50835  SlogP: 2.01147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488396  Sterimol/B1: 2.42446  Sterimol/B2: 4.47931  Sterimol/B3: 5.14628
  Sterimol/B4: 5.64772  Sterimol/L: 19.1425 
 
 Surface and Volume Properties
  Accessible surface: 614.204  Positive charged surface: 409.077  Negative charged surface: 205.127  Volume: 332.875
  Hydrophobic surface: 439.935  Hydrophilic surface: 174.269
 
 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.