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PUBCHEM-ZINC03730498

 MMsINC code: MMs03060777
Type: Ionized
Formula: C17H23N2S+
SMILES:   s1c(ccc1CC)C([NH+]1CCNCC1)c1ccccc1
InChI:   InChI=1/C17H22N2S/c1-2-15-8-9-16(20-15)17(14-6-4-3-5-7-14)19-12-10-18-11-13-19/h3-9,17-18H,2,10-13H2,1H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.451 g/mol  logS: -3.23745  SlogP: 1.98347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180708  Sterimol/B1: 3.46628  Sterimol/B2: 4.88388  Sterimol/B3: 5.52517
  Sterimol/B4: 6.36725  Sterimol/L: 13.0565 
 
 Surface and Volume Properties
  Accessible surface: 545.322  Positive charged surface: 394.621  Negative charged surface: 150.701  Volume: 304.25
  Hydrophobic surface: 484.903  Hydrophilic surface: 60.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03060776
PUBCHEM-ZINC03730498