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PUBCHEM-ZINC06525254

 MMsINC code: MMs03783240
Type: Ionized
Formula: C10H8N3O5S-
SMILES:   S(=O)([O-])(=[NH])c1cc([N+](=O)[O-])c(N2C=CCC2=O)cc1
InChI:   InChI=1/C10H8N3O5S/c11-19(17,18)7-3-4-8(9(6-7)13(15)16)12-5-1-2-10(12)14/h1,3-6H,2H2,(H-,11,17,18)/q-1

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Potential Energy
Epot(MMFF94)=65.2229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.256 g/mol  logS: -2.82554  SlogP: 0.8168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601571  Sterimol/B1: 2.4338  Sterimol/B2: 3.38869  Sterimol/B3: 3.48433
  Sterimol/B4: 6.53039  Sterimol/L: 13.0123 
 
 Surface and Volume Properties
  Accessible surface: 437.826  Positive charged surface: 168.88  Negative charged surface: 268.945  Volume: 219.375
  Hydrophobic surface: 213.178  Hydrophilic surface: 224.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 3  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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Parent related molecule:


MMs03783239
PUBCHEM-ZINC06525254