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PUBCHEM-ZINC06567199

 MMsINC code: MMs03801195
Type: Ionized
Formula: C14H13N4O4S-
SMILES:   s1cccc1-c1ncnc2n(cnc12)C1OC(CO)C(O)C1[O-]
InChI:   InChI=1/C14H13N4O4S/c19-4-7-11(20)12(21)14(22-7)18-6-17-10-9(8-2-1-3-23-8)15-5-16-13(10)18/h1-3,5-7,11-12,14,19-20H,4H2/q-1/t7-,11-,12+,14-/m1/s1

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Potential Energy
Epot(MMFF94)=73.3124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.348 g/mol  logS: -3.01979  SlogP: 0.7  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325418  Sterimol/B1: 3.08585  Sterimol/B2: 3.92811  Sterimol/B3: 3.98365
  Sterimol/B4: 5.68228  Sterimol/L: 16.0912 
 
 Surface and Volume Properties
  Accessible surface: 525.18  Positive charged surface: 315.224  Negative charged surface: 209.956  Volume: 279.375
  Hydrophobic surface: 332.411  Hydrophilic surface: 192.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03801194
PUBCHEM-ZINC06567199