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PUBCHEM-ZINC06524232

 MMsINC code: MMs03782321
Type: Neutral
Formula: C8H12N4O3S
SMILES:   S1CC(OC1CO)N1C=C(N)C(=NC1=O)N
InChI:   InChI=1/C8H12N4O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3,9H2,(H2,10,11,14)/t5-,6+/m1/s1

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Potential Energy
Epot(MMFF94)=59.1793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.275 g/mol  logS: -1.10701  SlogP: -1.0128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0898064  Sterimol/B1: 2.88844  Sterimol/B2: 2.92847  Sterimol/B3: 4.09456
  Sterimol/B4: 4.96509  Sterimol/L: 12.652 
 
 Surface and Volume Properties
  Accessible surface: 412.065  Positive charged surface: 292.626  Negative charged surface: 119.439  Volume: 203.125
  Hydrophobic surface: 160.365  Hydrophilic surface: 251.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.