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IFLAB-ZINC02713765

 MMsINC code: MMs01999993
Type: Neutral
Formula: C14H16N6OS2
SMILES:   s1ccnc1NC(=O)CSc1nnc(n1C)Cc1n(ccc1)C
InChI:   InChI=1/C14H16N6OS2/c1-19-6-3-4-10(19)8-11-17-18-14(20(11)2)23-9-12(21)16-13-15-5-7-22-13/h3-7H,8-9H2,1-2H3,(H,15,16,21)

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Potential Energy
Epot(MMFF94)=44.2513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.455 g/mol  logS: -3.09323  SlogP: 2.65007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485365  Sterimol/B1: 2.31054  Sterimol/B2: 3.22836  Sterimol/B3: 4.69424
  Sterimol/B4: 6.81207  Sterimol/L: 18.4398 
 
 Surface and Volume Properties
  Accessible surface: 595.121  Positive charged surface: 381.196  Negative charged surface: 213.925  Volume: 310.75
  Hydrophobic surface: 416.24  Hydrophilic surface: 178.881
 
 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.