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IBS-ZINC02235628

 MMsINC code: MMs01811617
Type: Neutral
Formula: C13H12N4O2S2
SMILES:   s1c2c(nc1SC=1C(=O)NC(=O)N(CC)C=1N)cccc2
InChI:   InChI=1/C13H12N4O2S2/c1-2-17-10(14)9(11(18)16-12(17)19)21-13-15-7-5-3-4-6-8(7)20-13/h3-6H,2,14H2,1H3,(H,16,18,19)

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Potential Energy
Epot(MMFF94)=25.608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.397 g/mol  logS: -4.84853  SlogP: 2.0879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675422  Sterimol/B1: 2.95433  Sterimol/B2: 3.43207  Sterimol/B3: 4.42784
  Sterimol/B4: 4.62866  Sterimol/L: 16.1732 
 
 Surface and Volume Properties
  Accessible surface: 506.639  Positive charged surface: 275.769  Negative charged surface: 230.87  Volume: 268.625
  Hydrophobic surface: 316.08  Hydrophilic surface: 190.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.