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ENAMINE-ZINC06589089

 MMsINC code: MMs01680121
Type: Ionized
Formula: C23H27N2O2S+
SMILES:   S(CC(=O)NCC([NH+]1CCCCC1)c1occc1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C23H26N2O2S/c26-23(17-28-20-11-10-18-7-2-3-8-19(18)15-20)24-16-21(22-9-6-14-27-22)25-12-4-1-5-13-25/h2-3,6-11,14-15,21H,1,4-5,12-13,16-17H2,(H,24,26)/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.3174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.547 g/mol  logS: -6.60385  SlogP: 3.5467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055268  Sterimol/B1: 3.66178  Sterimol/B2: 4.14053  Sterimol/B3: 4.94107
  Sterimol/B4: 5.53413  Sterimol/L: 20.3891 
 
 Surface and Volume Properties
  Accessible surface: 695.654  Positive charged surface: 439.567  Negative charged surface: 245.142  Volume: 396.125
  Hydrophobic surface: 624.716  Hydrophilic surface: 70.938
 
 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:


MMs01680120
ENAMINE-ZINC06589089