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OTAVA-ZINC05033682

 MMsINC code: MMs02588497
Type: Neutral
Formula: C14H14N6OS2
SMILES:   s1ccnc1NC(=O)C(Sc1nnnn1-c1cc(ccc1)C)C
InChI:   InChI=1/C14H14N6OS2/c1-9-4-3-5-11(8-9)20-14(17-18-19-20)23-10(2)12(21)16-13-15-6-7-22-13/h3-8,10H,1-2H3,(H,15,16,21)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=86.9331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.439 g/mol  logS: -4.9454  SlogP: 2.54652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299652  Sterimol/B1: 2.6783  Sterimol/B2: 3.7751  Sterimol/B3: 3.88233
  Sterimol/B4: 5.96277  Sterimol/L: 18.4573 
 
 Surface and Volume Properties
  Accessible surface: 575.844  Positive charged surface: 287.442  Negative charged surface: 254.392  Volume: 301.75
  Hydrophobic surface: 431.037  Hydrophilic surface: 144.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.