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PUBCHEM-ZINC05378904

 MMsINC code: MMs03251663
Type: Neutral
Formula: C12H9N3O5S
SMILES:   s1c([N+](=O)[O-])cnc1NC(=O)c1ccc(OC(=O)C)cc1
InChI:   InChI=1/C12H9N3O5S/c1-7(16)20-9-4-2-8(3-5-9)11(17)14-12-13-6-10(21-12)15(18)19/h2-6H,1H3,(H,13,14,17)

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Potential Energy
Epot(MMFF94)=68.5588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.286 g/mol  logS: -4.28125  SlogP: 2.2289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0121822  Sterimol/B1: 2.80154  Sterimol/B2: 3.06794  Sterimol/B3: 3.33114
  Sterimol/B4: 4.34027  Sterimol/L: 18.4271 
 
 Surface and Volume Properties
  Accessible surface: 512.147  Positive charged surface: 241.239  Negative charged surface: 270.908  Volume: 246.75
  Hydrophobic surface: 322.303  Hydrophilic surface: 189.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.