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PUBCHEM-ZINC03956257

 MMsINC code: MMs03085727
Type: Ionized
Formula: C14H22N3OS+
SMILES:   s1ccnc1C[NH+]1CC2(CCCN(C2)C(=O)C)CC1
InChI:   InChI=1/C14H21N3OS/c1-12(18)17-6-2-3-14(11-17)4-7-16(10-14)9-13-15-5-8-19-13/h5,8H,2-4,6-7,9-11H2,1H3/p+1/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=30.013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.416 g/mol  logS: -0.86121  SlogP: 0.8268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107946  Sterimol/B1: 2.56288  Sterimol/B2: 3.24034  Sterimol/B3: 3.75338
  Sterimol/B4: 6.95131  Sterimol/L: 14.3568 
 
 Surface and Volume Properties
  Accessible surface: 502.824  Positive charged surface: 362.531  Negative charged surface: 140.293  Volume: 279.125
  Hydrophobic surface: 438.756  Hydrophilic surface: 64.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03085726
PUBCHEM-ZINC03956257