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CHEMBLOCK-ZINC02490505

 MMsINC code: MMs00532064
Type: Neutral
Formula: C9H9N5O2S2
SMILES:   s1ccnc1NC(=O)CSC1=NC(=O)C(=NN1)C
InChI:   InChI=1/C9H9N5O2S2/c1-5-7(16)12-9(14-13-5)18-4-6(15)11-8-10-2-3-17-8/h2-3H,4H2,1H3,(H,10,11,15)(H,12,14,16)

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Potential Energy
Epot(MMFF94)=53.7041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.336 g/mol  logS: -3.45507  SlogP: 0.6765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00585308  Sterimol/B1: 2.37563  Sterimol/B2: 2.37708  Sterimol/B3: 3.28996
  Sterimol/B4: 4.61282  Sterimol/L: 17.1888 
 
 Surface and Volume Properties
  Accessible surface: 484.484  Positive charged surface: 276.227  Negative charged surface: 208.257  Volume: 230.625
  Hydrophobic surface: 249.694  Hydrophilic surface: 234.79
 
 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.