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PUBCHEM-ZINC01604825

 MMsINC code: MMs02815950
Type: Neutral
Formula: C13H16N4O4S
SMILES:   S(C(CC(OCC)=O)C(OCC)=O)c1ncnc2[nH]cnc12
InChI:   InChI=1/C13H16N4O4S/c1-3-20-9(18)5-8(13(19)21-4-2)22-12-10-11(15-6-14-10)16-7-17-12/h6-8H,3-5H2,1-2H3,(H,14,15,16,17)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=42.0628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.361 g/mol  logS: -4.15728  SlogP: 1.3299  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.11563  Sterimol/B1: 3.65992  Sterimol/B2: 4.1658  Sterimol/B3: 4.80334
  Sterimol/B4: 8.2098  Sterimol/L: 15.1432 
 
 Surface and Volume Properties
  Accessible surface: 578.396  Positive charged surface: 430.827  Negative charged surface: 147.569  Volume: 285.5
  Hydrophobic surface: 354.348  Hydrophilic surface: 224.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.