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CHEMDIV-ZINC05048766

 MMsINC code: MMs00983135
Type: Ionized
Formula: C23H31N2O2S+
SMILES:   s1c2-c3c(OCc2cc1C(=O)NCCC[NH+]1CC(CC(C1)C)C)cccc3C
InChI:   InChI=1/C23H30N2O2S/c1-15-10-16(2)13-25(12-15)9-5-8-24-23(26)20-11-18-14-27-19-7-4-6-17(3)21(19)22(18)28-20/h4,6-7,11,15-16H,5,8-10,12-14H2,1-3H3,(H,24,26)/p+1/t15-,16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.579 g/mol  logS: -5.61252  SlogP: 3.56302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321618  Sterimol/B1: 2.70628  Sterimol/B2: 3.87883  Sterimol/B3: 3.9131
  Sterimol/B4: 8.12265  Sterimol/L: 20.7386 
 
 Surface and Volume Properties
  Accessible surface: 716.353  Positive charged surface: 506.909  Negative charged surface: 209.443  Volume: 405.375
  Hydrophobic surface: 588.453  Hydrophilic surface: 127.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00983134
CHEMDIV-ZINC05048766