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CHEMDIV-ZINC05068135

 MMsINC code: MMs00986817
Type: Neutral
Formula: C19H20N4O3S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)N1CCCC1C(=O)Nc1ccc(cc1)CC
InChI:   InChI=1/C19H20N4O3S2/c1-2-13-8-10-14(11-9-13)20-19(24)16-6-4-12-23(16)28(25,26)17-7-3-5-15-18(17)22-27-21-15/h3,5,7-11,16H,2,4,6,12H2,1H3,(H,20,24)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=90.753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.526 g/mol  logS: -5.34614  SlogP: 3.04547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0904512  Sterimol/B1: 4.25481  Sterimol/B2: 4.58779  Sterimol/B3: 4.91373
  Sterimol/B4: 5.56698  Sterimol/L: 18.6871 
 
 Surface and Volume Properties
  Accessible surface: 645.03  Positive charged surface: 408.319  Negative charged surface: 236.711  Volume: 363.375
  Hydrophobic surface: 455.779  Hydrophilic surface: 189.251
 
 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.