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ASINEX-ZINC04724393

 MMsINC code: MMs00365917
Type: Neutral
Formula: C15H27N3O3S
SMILES:   S=C(NC1CCCCC1)NCCCCC(NC(=O)C)C(O)=O
InChI:   InChI=1/C15H27N3O3S/c1-11(19)17-13(14(20)21)9-5-6-10-16-15(22)18-12-7-3-2-4-8-12/h12-13H,2-10H2,1H3,(H,17,19)(H,20,21)(H2,16,18,22)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=24.4326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.465 g/mol  logS: -3.07319  SlogP: 1.5428  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0245753  Sterimol/B1: 2.16038  Sterimol/B2: 3.08426  Sterimol/B3: 3.77738
  Sterimol/B4: 7.61453  Sterimol/L: 18.8062 
 
 Surface and Volume Properties
  Accessible surface: 627.012  Positive charged surface: 439.303  Negative charged surface: 187.709  Volume: 324.25
  Hydrophobic surface: 409.448  Hydrophilic surface: 217.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs00365918
ASINEX-ZINC04724393