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PUBCHEM-ZINC05386656

 MMsINC code: MMs03255071
Type: Ionized
Formula: C15H16N3O6S-
SMILES:   S(Cc1ccccc1)C1=NN(C2OC(CO)C(O)C2[O-])C(=O)NC1=O
InChI:   InChI=1/C15H16N3O6S/c19-6-9-10(20)11(21)14(24-9)18-15(23)16-12(22)13(17-18)25-7-8-4-2-1-3-5-8/h1-5,9-11,14,19-20H,6-7H2,(H,16,22,23)/q-1/t9-,10+,11+,14+/m0/s1

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Potential Energy
Epot(MMFF94)=78.6943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.374 g/mol  logS: -3.02438  SlogP: -0.0713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114579  Sterimol/B1: 3.71977  Sterimol/B2: 4.15148  Sterimol/B3: 4.30938
  Sterimol/B4: 7.3227  Sterimol/L: 14.6 
 
 Surface and Volume Properties
  Accessible surface: 573.52  Positive charged surface: 303.745  Negative charged surface: 269.775  Volume: 309.75
  Hydrophobic surface: 291.002  Hydrophilic surface: 282.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs03255070
PUBCHEM-ZINC05386656