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PUBCHEM-ZINC01606906

 MMsINC code: MMs02815981
Type: Neutral
Formula: C13H14N4O4S
SMILES:   S=C1NC(=O)C(\C=N\Cc2c([O-])c([nH+]cc2CO)C)=C(O)N1
InChI:   InChI=1/C13H14N4O4S/c1-6-10(19)8(7(5-18)2-15-6)3-14-4-9-11(20)16-13(22)17-12(9)21/h2,4,18-19H,3,5H2,1H3,(H3,16,17,20,21,22)/b14-4+

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Potential Energy
Epot(MMFF94)=33.4471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.345 g/mol  logS: -2.21649  SlogP: 0.32272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0928333  Sterimol/B1: 2.39061  Sterimol/B2: 3.54208  Sterimol/B3: 4.42353
  Sterimol/B4: 7.56834  Sterimol/L: 15.7047 
 
 Surface and Volume Properties
  Accessible surface: 533.047  Positive charged surface: 334.943  Negative charged surface: 198.104  Volume: 274
  Hydrophobic surface: 177.822  Hydrophilic surface: 355.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 1  Basic groups: 1
  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.