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ASINEX-ZINC04938186

 MMsINC code: MMs00406202
Type: Neutral
Formula: C17H24N4O3S
SMILES:   S(=O)(=O)(N(CC(=O)NCCCn1ccnc1)c1cccc(C)c1C)C
InChI:   InChI=1/C17H24N4O3S/c1-14-6-4-7-16(15(14)2)21(25(3,23)24)12-17(22)19-8-5-10-20-11-9-18-13-20/h4,6-7,9,11,13H,5,8,10,12H2,1-3H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=65.221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.47 g/mol  logS: -2.59974  SlogP: 1.73884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0900773  Sterimol/B1: 2.21974  Sterimol/B2: 2.78379  Sterimol/B3: 5.80785
  Sterimol/B4: 8.13056  Sterimol/L: 17.3537 
 
 Surface and Volume Properties
  Accessible surface: 629.673  Positive charged surface: 421.593  Negative charged surface: 208.08  Volume: 346.875
  Hydrophobic surface: 500.437  Hydrophilic surface: 129.236
 
 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.