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PUBCHEM-ZINC04824494

 MMsINC code: MMs03175776
Type: Neutral
Formula: C12H15N3O4S
SMILES:   S(C)c1nccc2n(cnc12)C1OC(CO)C(O)C1O
InChI:   InChI=1/C12H15N3O4S/c1-20-11-8-6(2-3-13-11)15(5-14-8)12-10(18)9(17)7(4-16)19-12/h2-3,5,7,9-10,12,16-18H,4H2,1H3/t7-,9+,10-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=109.231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.335 g/mol  logS: -1.3377  SlogP: -0.1398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624175  Sterimol/B1: 2.84385  Sterimol/B2: 2.94211  Sterimol/B3: 3.87306
  Sterimol/B4: 5.25389  Sterimol/L: 14.8037 
 
 Surface and Volume Properties
  Accessible surface: 489.589  Positive charged surface: 344.724  Negative charged surface: 144.865  Volume: 257.125
  Hydrophobic surface: 276.97  Hydrophilic surface: 212.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.