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ASINEX-ZINC04416036

 MMsINC code: MMs00335012
Type: Neutral
Formula: C15H23N3O3S
SMILES:   s1cccc1C(=O)NCCNC1CCN(CC1)C(OCC)=O
InChI:   InChI=1/C15H23N3O3S/c1-2-21-15(20)18-9-5-12(6-10-18)16-7-8-17-14(19)13-4-3-11-22-13/h3-4,11-12,16H,2,5-10H2,1H3,(H,17,19)

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Potential Energy
Epot(MMFF94)=7.59516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.433 g/mol  logS: -2.12761  SlogP: 1.6884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360941  Sterimol/B1: 2.06046  Sterimol/B2: 2.95026  Sterimol/B3: 4.08745
  Sterimol/B4: 6.93578  Sterimol/L: 20.6752 
 
 Surface and Volume Properties
  Accessible surface: 616.826  Positive charged surface: 419.625  Negative charged surface: 197.2  Volume: 313.25
  Hydrophobic surface: 497.739  Hydrophilic surface: 119.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00335013
ASINEX-ZINC04416036