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PUBCHEM-ZINC06524475

 MMsINC code: MMs03782544
Type: Neutral
Formula: C8H12N4O3S
SMILES:   S1C(CO)C(O)CC1N1N=CC(=NC1=O)N
InChI:   InChI=1/C8H12N4O3S/c9-6-2-10-12(8(15)11-6)7-1-4(14)5(3-13)16-7/h2,4-5,7,13-14H,1,3H2,(H2,9,11,15)/t4-,5+,7+/m0/s1

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Potential Energy
Epot(MMFF94)=64.1258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.275 g/mol  logS: -1.29263  SlogP: -1.0502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130596  Sterimol/B1: 3.3355  Sterimol/B2: 3.35491  Sterimol/B3: 4.36177
  Sterimol/B4: 4.90038  Sterimol/L: 12.9338 
 
 Surface and Volume Properties
  Accessible surface: 421.665  Positive charged surface: 300.416  Negative charged surface: 121.249  Volume: 203.25
  Hydrophobic surface: 138.881  Hydrophilic surface: 282.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.