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ENAMINE-ZINC00929264

 MMsINC code: MMs01235916
Type: Neutral
Formula: C17H14N6OS2
SMILES:   s1cc(nc1NC(=O)CSc1ncnc2n(ncc12)-c1ccccc1)C
InChI:   InChI=1/C17H14N6OS2/c1-11-8-26-17(21-11)22-14(24)9-25-16-13-7-20-23(15(13)18-10-19-16)12-5-3-2-4-6-12/h2-8,10H,9H2,1H3,(H,21,22,24)

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Potential Energy
Epot(MMFF94)=87.6478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.472 g/mol  logS: -6.16668  SlogP: 3.31122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00658601  Sterimol/B1: 2.52485  Sterimol/B2: 2.78932  Sterimol/B3: 3.87371
  Sterimol/B4: 4.97641  Sterimol/L: 22.2546 
 
 Surface and Volume Properties
  Accessible surface: 638.576  Positive charged surface: 376.075  Negative charged surface: 256.593  Volume: 336.125
  Hydrophobic surface: 471.51  Hydrophilic surface: 167.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.