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PUBCHEM-ZINC06694095

 MMsINC code: MMs03842071
Type: Neutral
Formula: C10H12N4O3S
SMILES:   S(C)C1=NC(=O)c2nc(cnc2N1)C(O)C(O)C
InChI:   InChI=1/C10H12N4O3S/c1-4(15)7(16)5-3-11-8-6(12-5)9(17)14-10(13-8)18-2/h3-4,7,15-16H,1-2H3,(H,11,13,14,17)/t4-,7+/m0/s1

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Potential Energy
Epot(MMFF94)=63.5242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.297 g/mol  logS: -1.2358  SlogP: 0.271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397502  Sterimol/B1: 2.7712  Sterimol/B2: 3.14596  Sterimol/B3: 3.82764
  Sterimol/B4: 5.22615  Sterimol/L: 15.2512 
 
 Surface and Volume Properties
  Accessible surface: 463.081  Positive charged surface: 296.821  Negative charged surface: 166.261  Volume: 226.125
  Hydrophobic surface: 203.706  Hydrophilic surface: 259.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.