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CHEMDIV-ZINC05141912

 MMsINC code: MMs00991543
Type: Neutral
Formula: C19H21N3O3S2
SMILES:   s1c2cc(S(=O)(=O)N(CC(=O)Nc3cc(ccc3)CC)C)ccc2nc1C
InChI:   InChI=1/C19H21N3O3S2/c1-4-14-6-5-7-15(10-14)21-19(23)12-22(3)27(24,25)16-8-9-17-18(11-16)26-13(2)20-17/h5-11H,4,12H2,1-3H3,(H,21,23)

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Potential Energy
Epot(MMFF94)=73.1531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.527 g/mol  logS: -4.96141  SlogP: 3.42629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147266  Sterimol/B1: 3.18384  Sterimol/B2: 5.36491  Sterimol/B3: 5.94412
  Sterimol/B4: 7.85218  Sterimol/L: 14.6332 
 
 Surface and Volume Properties
  Accessible surface: 637.059  Positive charged surface: 395.17  Negative charged surface: 241.889  Volume: 364.875
  Hydrophobic surface: 506.254  Hydrophilic surface: 130.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.