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IBS-ZINC02183425

 MMsINC code: MMs01797924
Type: Neutral
Formula: C16H23N5OS
SMILES:   S(CCOc1ccc(cc1)C)c1nc(nc(n1)NCC)NCC
InChI:   InChI=1/C16H23N5OS/c1-4-17-14-19-15(18-5-2)21-16(20-14)23-11-10-22-13-8-6-12(3)7-9-13/h6-9H,4-5,10-11H2,1-3H3,(H2,17,18,19,20,21)

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Potential Energy
Epot(MMFF94)=-35.1504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.46 g/mol  logS: -5.8428  SlogP: 3.21472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00963665  Sterimol/B1: 1.99883  Sterimol/B2: 2.3765  Sterimol/B3: 2.51126
  Sterimol/B4: 10.6901  Sterimol/L: 19.5939 
 
 Surface and Volume Properties
  Accessible surface: 657.272  Positive charged surface: 457.469  Negative charged surface: 199.803  Volume: 331
  Hydrophobic surface: 461.853  Hydrophilic surface: 195.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.