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ASINEX-ZINC05001553

 MMsINC code: MMs00430797
Type: Neutral
Formula: C17H24N4OS
SMILES:   S(C)c1nnc(n1CC)C1N(CCC1)Cc1ccc(OC)cc1
InChI:   InChI=1/C17H24N4OS/c1-4-21-16(18-19-17(21)23-3)15-6-5-11-20(15)12-13-7-9-14(22-2)10-8-13/h7-10,15H,4-6,11-12H2,1-3H3/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=60.2544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.472 g/mol  logS: -3.90167  SlogP: 3.9939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0880459  Sterimol/B1: 2.58817  Sterimol/B2: 4.4123  Sterimol/B3: 4.87928
  Sterimol/B4: 7.39688  Sterimol/L: 15.9346 
 
 Surface and Volume Properties
  Accessible surface: 598.937  Positive charged surface: 407.23  Negative charged surface: 191.707  Volume: 332.25
  Hydrophobic surface: 489.757  Hydrophilic surface: 109.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00430798
ASINEX-ZINC05001553