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NCID-ZINC04877059

 MMsINC code: MMs02411295
Type: Neutral
Formula: C19H19N6O4S3+
SMILES:   [S+](NS(=O)(=O)c1ccc(cc1)C)(NS(=O)(=O)c1ccc(cc1)C)c1ncnc2[nH
]cnc12
InChI:   InChI=1/C19H19N6O4S3/c1-13-3-7-15(8-4-13)31(26,27)24-30(19-17-18(21-11-20-17)22-12-23-19)25-32(28,29)16-9-5-14(2)6-10-16/h3-12,24-25H,1-2H3,(H,20,21,22,23)/q+1

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Potential Energy
Epot(MMFF94)=78.3726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.597 g/mol  logS: -7.67582  SlogP: 1.73394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109218  Sterimol/B1: 3.17207  Sterimol/B2: 4.71565  Sterimol/B3: 5.6805
  Sterimol/B4: 6.46143  Sterimol/L: 17.5132 
 
 Surface and Volume Properties
  Accessible surface: 638.039  Positive charged surface: 352.059  Negative charged surface: 285.98  Volume: 397.625
  Hydrophobic surface: 408.193  Hydrophilic surface: 229.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 1
  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: 0
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Ions/Tautomers related molecules: no related molecules available.