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PUBCHEM-ZINC03729192

 MMsINC code: MMs03060223
Type: Ionized
Formula: C21H25N2S+
SMILES:   s1c2c(cc1C([NH+]1CCNCC1)c1cc(ccc1C)C)cccc2
InChI:   InChI=1/C21H24N2S/c1-15-7-8-16(2)18(13-15)21(23-11-9-22-10-12-23)20-14-17-5-3-4-6-19(17)24-20/h3-8,13-14,21-22H,9-12H2,1-2H3/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.0038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.511 g/mol  logS: -5.51681  SlogP: 3.19114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.312085  Sterimol/B1: 2.17637  Sterimol/B2: 2.71994  Sterimol/B3: 7.63689
  Sterimol/B4: 9.70262  Sterimol/L: 14.1293 
 
 Surface and Volume Properties
  Accessible surface: 600  Positive charged surface: 396.957  Negative charged surface: 197.767  Volume: 354.375
  Hydrophobic surface: 560.165  Hydrophilic surface: 39.835
 
 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:


MMs03060222
PUBCHEM-ZINC03729192