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CHEMDIV-ZINC06793647

 MMsINC code: MMs01024494
Type: Neutral
Formula: C16H20N4O3S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc([nH]c1)C(=O)NCc1ncccc1
InChI:   InChI=1/C16H20N4O3S/c21-16(19-11-13-6-2-3-7-17-13)15-10-14(12-18-15)24(22,23)20-8-4-1-5-9-20/h2-3,6-7,10,12,18H,1,4-5,8-9,11H2,(H,19,21)

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Potential Energy
Epot(MMFF94)=33.4398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.427 g/mol  logS: -1.45754  SlogP: 1.7807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637253  Sterimol/B1: 2.42775  Sterimol/B2: 2.94958  Sterimol/B3: 5.20768
  Sterimol/B4: 5.94649  Sterimol/L: 18.6058 
 
 Surface and Volume Properties
  Accessible surface: 605.325  Positive charged surface: 392.883  Negative charged surface: 212.442  Volume: 316.5
  Hydrophobic surface: 437.83  Hydrophilic surface: 167.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.