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NCID-ZINC01588899

 MMsINC code: MMs02244310
Type: Neutral
Formula: C10H9N3O4S
SMILES:   S(O)(=O)(=O)c1ccc(cc1)C=1N=C(NC(=O)C=1)N
InChI:   InChI=1/C10H9N3O4S/c11-10-12-8(5-9(14)13-10)6-1-3-7(4-2-6)18(15,16)17/h1-5H,(H,15,16,17)(H3,11,12,13,14)

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Potential Energy
Epot(MMFF94)=-8.11162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.265 g/mol  logS: -2.73058  SlogP: -0.847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0144298  Sterimol/B1: 2.50893  Sterimol/B2: 2.95658  Sterimol/B3: 3.0861
  Sterimol/B4: 5.5406  Sterimol/L: 13.8537 
 
 Surface and Volume Properties
  Accessible surface: 435.498  Positive charged surface: 216.004  Negative charged surface: 219.494  Volume: 208.875
  Hydrophobic surface: 157.261  Hydrophilic surface: 278.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs02244311
NCID-ZINC01588899