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ASINEX-ZINC04798254

 MMsINC code: MMs00371496
Type: Neutral
Formula: C8H11N3O4S
SMILES:   S(=O)(=O)(N)c1cc([N+](=O)[O-])c(NCC)cc1
InChI:   InChI=1/C8H11N3O4S/c1-2-10-7-4-3-6(16(9,14)15)5-8(7)11(12)13/h3-5,10H,2H2,1H3,(H2,9,14,15)

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Potential Energy
Epot(MMFF94)=32.4257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.259 g/mol  logS: -2.52539  SlogP: 0.674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526536  Sterimol/B1: 2.87313  Sterimol/B2: 3.12284  Sterimol/B3: 3.31542
  Sterimol/B4: 5.79078  Sterimol/L: 13.1214 
 
 Surface and Volume Properties
  Accessible surface: 426.681  Positive charged surface: 214.219  Negative charged surface: 212.462  Volume: 196.25
  Hydrophobic surface: 183.908  Hydrophilic surface: 242.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00371497
ASINEX-ZINC04798254