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ASINEX-ZINC04103522

 MMsINC code: MMs00303821
Type: Neutral
Formula: C14H12N4O2S2
SMILES:   s1cc(nc1NC(=O)CSC=1NC(=O)c2c(N=1)cccc2)C
InChI:   InChI=1/C14H12N4O2S2/c1-8-6-21-13(15-8)17-11(19)7-22-14-16-10-5-3-2-4-9(10)12(20)18-14/h2-6H,7H2,1H3,(H,15,17,19)(H,16,18,20)

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Potential Energy
Epot(MMFF94)=30.9964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.408 g/mol  logS: -5.02048  SlogP: 2.55432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00384787  Sterimol/B1: 2.37701  Sterimol/B2: 2.51225  Sterimol/B3: 3.66078
  Sterimol/B4: 5.80855  Sterimol/L: 18.4292 
 
 Surface and Volume Properties
  Accessible surface: 560.388  Positive charged surface: 304.654  Negative charged surface: 255.734  Volume: 284.375
  Hydrophobic surface: 367.4  Hydrophilic surface: 192.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.