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MICROSOURCE-ZINC04632594

 MMsINC code: MMs02189730
Type: Neutral
Formula: C8H15N7O2S3
SMILES:   s1cc(nc1N=C(N)N)CSCC/C(=N/S(=O)(=O)N)/N
InChI:   InChI=1/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)

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Potential Energy
Epot(MMFF94)=-39.0713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.453 g/mol  logS: -2.88893  SlogP: -0.5016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064777  Sterimol/B1: 2.28266  Sterimol/B2: 3.21424  Sterimol/B3: 4.51213
  Sterimol/B4: 6.98272  Sterimol/L: 17.3761 
 
 Surface and Volume Properties
  Accessible surface: 561.907  Positive charged surface: 331.45  Negative charged surface: 230.457  Volume: 269.375
  Hydrophobic surface: 159.014  Hydrophilic surface: 402.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02189731
MICROSOURCE-ZINC04632594