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PUBCHEM-ZINC06815773

 MMsINC code: MMs03866323
Type: Neutral
Formula: C14H10N4O5S
SMILES:   S(=O)(=O)(N)c1ccc(NC2=C3C=C([N+](=O)[O-])C=CC3=NC2=O)cc1
InChI:   InChI=1/C14H10N4O5S/c15-24(22,23)10-4-1-8(2-5-10)16-13-11-7-9(18(20)21)3-6-12(11)17-14(13)19/h1-7H,(H2,15,22,23)(H,16,17,19)

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Potential Energy
Epot(MMFF94)=90.1129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.323 g/mol  logS: -4.93792  SlogP: 0.7116  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0686704  Sterimol/B1: 3.72723  Sterimol/B2: 3.93621  Sterimol/B3: 3.96903
  Sterimol/B4: 5.3138  Sterimol/L: 16.4409 
 
 Surface and Volume Properties
  Accessible surface: 534.805  Positive charged surface: 226.965  Negative charged surface: 307.84  Volume: 271.125
  Hydrophobic surface: 223.673  Hydrophilic surface: 311.132
 
 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


MMs03866324
PUBCHEM-ZINC06815773