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PUBCHEM-ZINC03601542

 MMsINC code: MMs03018998
Type: Ionized
Formula: C23H31N2OS+
SMILES:   S1c2c(cc(OCCCC)cc2)C([NH+]2CCN(CC2)C)Cc2c1cccc2
InChI:   InChI=1/C23H30N2OS/c1-3-4-15-26-19-9-10-23-20(17-19)21(25-13-11-24(2)12-14-25)16-18-7-5-6-8-22(18)27-23/h5-10,17,21H,3-4,11-16H2,1-2H3/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.58 g/mol  logS: -5.40238  SlogP: 3.53967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111933  Sterimol/B1: 2.89761  Sterimol/B2: 5.36563  Sterimol/B3: 6.52027
  Sterimol/B4: 8.67487  Sterimol/L: 15.8996 
 
 Surface and Volume Properties
  Accessible surface: 693.347  Positive charged surface: 513.688  Negative charged surface: 179.659  Volume: 401.875
  Hydrophobic surface: 622.913  Hydrophilic surface: 70.434
 
 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:


MMs03018997
PUBCHEM-ZINC03601542