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CHEMDIV-ZINC04919776

 MMsINC code: MMs00967281
Type: Neutral
Formula: C19H20N4O3S2
SMILES:   s1c2cc(ccc2nc1NC(=O)C1CCCN(S(=O)(=O)c2cccnc2)C1)C
InChI:   InChI=1/C19H20N4O3S2/c1-13-6-7-16-17(10-13)27-19(21-16)22-18(24)14-4-3-9-23(12-14)28(25,26)15-5-2-8-20-11-15/h2,5-8,10-11,14H,3-4,9,12H2,1H3,(H,21,22,24)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=42.6882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.526 g/mol  logS: -4.10636  SlogP: 3.03912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718055  Sterimol/B1: 4.13394  Sterimol/B2: 4.82985  Sterimol/B3: 5.03428
  Sterimol/B4: 5.39267  Sterimol/L: 18.6693 
 
 Surface and Volume Properties
  Accessible surface: 650.301  Positive charged surface: 389.188  Negative charged surface: 261.112  Volume: 365.25
  Hydrophobic surface: 512.067  Hydrophilic surface: 138.234
 
 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.