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CHEMDIV-ZINC05068216

 MMsINC code: MMs00986847
Type: Neutral
Formula: C19H20N4O3S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)N1CCCC1C(=O)Nc1cc(cc(c1)C)C
InChI:   InChI=1/C19H20N4O3S2/c1-12-9-13(2)11-14(10-12)20-19(24)16-6-4-8-23(16)28(25,26)17-7-3-5-15-18(17)22-27-21-15/h3,5,7,9-11,16H,4,6,8H2,1-2H3,(H,20,24)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=93.2207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.526 g/mol  logS: -5.30484  SlogP: 3.09994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128098  Sterimol/B1: 3.09621  Sterimol/B2: 4.28264  Sterimol/B3: 4.6789
  Sterimol/B4: 7.31571  Sterimol/L: 16.4045 
 
 Surface and Volume Properties
  Accessible surface: 642.491  Positive charged surface: 403.6  Negative charged surface: 238.891  Volume: 364.625
  Hydrophobic surface: 477.37  Hydrophilic surface: 165.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.