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CHEMBRIDGE-ZINC02183426

 MMsINC code: MMs00703827
Type: Neutral
Formula: C17H25N5OS
SMILES:   S(CCOc1ccc(cc1)C)c1nc(nc(n1)NCC)NC(C)C
InChI:   InChI=1/C17H25N5OS/c1-5-18-15-20-16(19-12(2)3)22-17(21-15)24-11-10-23-14-8-6-13(4)7-9-14/h6-9,12H,5,10-11H2,1-4H3,(H2,18,19,20,21,22)

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Potential Energy
Epot(MMFF94)=-31.1383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.487 g/mol  logS: -6.17001  SlogP: 3.60322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183732  Sterimol/B1: 1.969  Sterimol/B2: 3.20643  Sterimol/B3: 3.42678
  Sterimol/B4: 10.5716  Sterimol/L: 19.8952 
 
 Surface and Volume Properties
  Accessible surface: 678.141  Positive charged surface: 464.027  Negative charged surface: 214.114  Volume: 345.875
  Hydrophobic surface: 478.712  Hydrophilic surface: 199.429
 
 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.