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IFLAB-ZINC04337983

 MMsINC code: MMs02043236
Type: Neutral
Formula: C10H12N6O2S2
SMILES:   s1cc(nc1NC(=O)CSC1=NN=C(C)C(=O)N1N)C
InChI:   InChI=1/C10H12N6O2S2/c1-5-3-19-9(12-5)13-7(17)4-20-10-15-14-6(2)8(18)16(10)11/h3H,4,11H2,1-2H3,(H,12,13,17)

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Potential Energy
Epot(MMFF94)=94.3496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.378 g/mol  logS: -3.74839  SlogP: 0.57102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00690142  Sterimol/B1: 2.41167  Sterimol/B2: 2.51946  Sterimol/B3: 3.34531
  Sterimol/B4: 5.47084  Sterimol/L: 17.8433 
 
 Surface and Volume Properties
  Accessible surface: 533.153  Positive charged surface: 300.653  Negative charged surface: 232.5  Volume: 256.125
  Hydrophobic surface: 286.741  Hydrophilic surface: 246.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.