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NCID-ZINC05208083

 MMsINC code: MMs02448800
Type: Ionized
Formula: C12H14N3O4S-
SMILES:   S(C)c1c2c(ncc1)n(nc2)C1OC(CO)C(O)C1[O-]
InChI:   InChI=1/C12H14N3O4S/c1-20-8-2-3-13-11-6(8)4-14-15(11)12-10(18)9(17)7(5-16)19-12/h2-4,7,9-10,12,16-17H,5H2,1H3/q-1/t7-,9+,10+,12+/m0/s1

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Potential Energy
Epot(MMFF94)=71.1257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.327 g/mol  logS: -2.19804  SlogP: 0.2984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.096993  Sterimol/B1: 3.47543  Sterimol/B2: 3.48077  Sterimol/B3: 4.49307
  Sterimol/B4: 5.24027  Sterimol/L: 15.0943 
 
 Surface and Volume Properties
  Accessible surface: 497.336  Positive charged surface: 313.006  Negative charged surface: 179.191  Volume: 252.875
  Hydrophobic surface: 322.838  Hydrophilic surface: 174.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs02448799
NCID-ZINC05208083