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PHARMEK-ZINC01267719

 MMsINC code: MMs02619860
Type: Neutral
Formula: C5H8N4OS
SMILES:   S=C1NC2N(C)C(=O)NC2N1
InChI:   InChI=1/C5H8N4OS/c1-9-3-2(7-5(9)10)6-4(11)8-3/h2-3H,1H3,(H,7,10)(H2,6,8,11)/t2-,3-/m0/s1

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Potential Energy
Epot(MMFF94)=32.2654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.212 g/mol  logS: -0.78791  SlogP: -1.2287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0948934  Sterimol/B1: 2.87011  Sterimol/B2: 2.97817  Sterimol/B3: 3.05492
  Sterimol/B4: 5.03614  Sterimol/L: 10.8423 
 
 Surface and Volume Properties
  Accessible surface: 336.911  Positive charged surface: 218.077  Negative charged surface: 118.834  Volume: 143.125
  Hydrophobic surface: 112.672  Hydrophilic surface: 224.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.