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IFLAB-ZINC04249058

 MMsINC code: MMs02029689
Type: Neutral
Formula: C19H16N4O3S2
SMILES:   S1C=C(n2cc(nc12)-c1cc(NC(=O)c2ccc(S(=O)(=O)N)cc2)ccc1)C
InChI:   InChI=1/C19H16N4O3S2/c1-12-11-27-19-22-17(10-23(12)19)14-3-2-4-15(9-14)21-18(24)13-5-7-16(8-6-13)28(20,25)26/h2-11H,1H3,(H,21,24)(H2,20,25,26)

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Potential Energy
Epot(MMFF94)=79.357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.494 g/mol  logS: -5.99664  SlogP: 3.3738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145802  Sterimol/B1: 2.75435  Sterimol/B2: 3.65812  Sterimol/B3: 4.93667
  Sterimol/B4: 6.65953  Sterimol/L: 20.7604 
 
 Surface and Volume Properties
  Accessible surface: 656.65  Positive charged surface: 313.254  Negative charged surface: 343.396  Volume: 353.625
  Hydrophobic surface: 445.66  Hydrophilic surface: 210.99
 
 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


MMs02029690
IFLAB-ZINC04249058