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PUBCHEM-ZINC00000542

 MMsINC code: MMs02625177
Type: Neutral
Formula: C10H13N3O5S
SMILES:   S1(=O)(=O)CC(N(\N=C\c2oc([N+](=O)[O-])cc2)CC1)C
InChI:   InChI=1/C10H13N3O5S/c1-8-7-19(16,17)5-4-12(8)11-6-9-2-3-10(18-9)13(14)15/h2-3,6,8H,4-5,7H2,1H3/b11-6+/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=87.2453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.296 g/mol  logS: -2.69891  SlogP: 0.6406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524311  Sterimol/B1: 2.33813  Sterimol/B2: 3.00826  Sterimol/B3: 3.62788
  Sterimol/B4: 6.72819  Sterimol/L: 14.9043 
 
 Surface and Volume Properties
  Accessible surface: 484.333  Positive charged surface: 249.967  Negative charged surface: 234.367  Volume: 232.75
  Hydrophobic surface: 265.815  Hydrophilic surface: 218.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.