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ASINEX-ZINC01341972

 MMsINC code: MMs00240216
Type: Neutral
Formula: C15H21N5O2S
SMILES:   S(=O)(=O)(NC1CCCCC1C)c1cc(C)c(-n2nnnc2)cc1
InChI:   InChI=1/C15H21N5O2S/c1-11-5-3-4-6-14(11)17-23(21,22)13-7-8-15(12(2)9-13)20-10-16-18-19-20/h7-11,14,17H,3-6H2,1-2H3/t11-,14+/m1/s1

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Potential Energy
Epot(MMFF94)=48.3171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.432 g/mol  logS: -2.72469  SlogP: 1.82772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149295  Sterimol/B1: 2.3832  Sterimol/B2: 4.17585  Sterimol/B3: 4.78295
  Sterimol/B4: 5.84804  Sterimol/L: 15.6234 
 
 Surface and Volume Properties
  Accessible surface: 533.921  Positive charged surface: 306.776  Negative charged surface: 194.097  Volume: 306.625
  Hydrophobic surface: 413.833  Hydrophilic surface: 120.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.