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NCID-ZINC01568753

 MMsINC code: MMs02229505
Type: Neutral
Formula: C17H17N3O5S2
SMILES:   S(O)(=O)(=O)c1cc/2c(N(C)C(=C\C\2=N\NS(=O)(=O)C)c2ccccc2)cc1
InChI:   InChI=1/C17H17N3O5S2/c1-20-16-9-8-13(27(23,24)25)10-14(16)15(18-19-26(2,21)22)11-17(20)12-6-4-3-5-7-12/h3-11,19H,1-2H3,(H,23,24,25)/b18-15+

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Potential Energy
Epot(MMFF94)=118.256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.471 g/mol  logS: -4.45317  SlogP: 1.1118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621205  Sterimol/B1: 2.86389  Sterimol/B2: 3.23867  Sterimol/B3: 4.20541
  Sterimol/B4: 9.82449  Sterimol/L: 15.6507 
 
 Surface and Volume Properties
  Accessible surface: 625.051  Positive charged surface: 306.966  Negative charged surface: 318.085  Volume: 335.75
  Hydrophobic surface: 400.094  Hydrophilic surface: 224.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs02229506
NCID-ZINC01568753