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ASINEX-ZINC00462488

 MMsINC code: MMs00135758
Type: Neutral
Formula: C10H10N4OS2
SMILES:   s1ccnc1NC(=O)CSc1nc(ccn1)C
InChI:   InChI=1/C10H10N4OS2/c1-7-2-3-11-9(13-7)17-6-8(15)14-10-12-4-5-16-10/h2-5H,6H2,1H3,(H,12,14,15)

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Potential Energy
Epot(MMFF94)=28.9118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.349 g/mol  logS: -3.69207  SlogP: 1.97232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00585194  Sterimol/B1: 2.37621  Sterimol/B2: 2.45923  Sterimol/B3: 2.51205
  Sterimol/B4: 5.45708  Sterimol/L: 16.9216 
 
 Surface and Volume Properties
  Accessible surface: 484.834  Positive charged surface: 299.544  Negative charged surface: 185.289  Volume: 231.375
  Hydrophobic surface: 344.81  Hydrophilic surface: 140.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.