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ASINEX-ZINC04999348

 MMsINC code: MMs00428232
Type: Neutral
Formula: C13H12N4OS2
SMILES:   s1ccnc1NC(=O)C(Sc1[nH]c2c(n1)cccc2)C
InChI:   InChI=1/C13H12N4OS2/c1-8(11(18)17-12-14-6-7-19-12)20-13-15-9-4-2-3-5-10(9)16-13/h2-8H,1H3,(H,15,16)(H,14,17,18)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=44.7829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.398 g/mol  logS: -5.22273  SlogP: 3.1387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257502  Sterimol/B1: 2.33629  Sterimol/B2: 3.3712  Sterimol/B3: 4.22132
  Sterimol/B4: 4.66417  Sterimol/L: 17.9646 
 
 Surface and Volume Properties
  Accessible surface: 520.964  Positive charged surface: 289.959  Negative charged surface: 231.004  Volume: 263.25
  Hydrophobic surface: 355.813  Hydrophilic surface: 165.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.