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IFLAB-ZINC04317614

 MMsINC code: MMs02040719
Type: Neutral
Formula: C14H16N4O4S2
SMILES:   s1cc(nc1NC(=O)CSC1=NC(=O)NC(C)=C1C(OCC)=O)C
InChI:   InChI=1/C14H16N4O4S2/c1-4-22-12(20)10-8(3)16-13(21)18-11(10)23-6-9(19)17-14-15-7(2)5-24-14/h5H,4,6H2,1-3H3,(H,15,17,19)(H,16,18,21)

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Potential Energy
Epot(MMFF94)=51.5949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.438 g/mol  logS: -4.54676  SlogP: 2.08202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00960289  Sterimol/B1: 2.43928  Sterimol/B2: 2.54245  Sterimol/B3: 2.6652
  Sterimol/B4: 10.1885  Sterimol/L: 18.1295 
 
 Surface and Volume Properties
  Accessible surface: 603.575  Positive charged surface: 376.985  Negative charged surface: 226.59  Volume: 314.125
  Hydrophobic surface: 383.655  Hydrophilic surface: 219.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.