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CHEMDIV-ZINC04730765

 MMsINC code: MMs00945173
Type: Ionized
Formula: C20H34N3O4S+
SMILES:   S(=O)(=O)(NC(C(CC)C)C(=O)NCCC[NH+]1CCOCC1)c1ccc(cc1)C
InChI:   InChI=1/C20H33N3O4S/c1-4-17(3)19(22-28(25,26)18-8-6-16(2)7-9-18)20(24)21-10-5-11-23-12-14-27-15-13-23/h6-9,17,19,22H,4-5,10-15H2,1-3H3,(H,21,24)/p+1/t17-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.3691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.575 g/mol  logS: -3.48207  SlogP: 0.10942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0922921  Sterimol/B1: 2.46543  Sterimol/B2: 2.72656  Sterimol/B3: 6.50322
  Sterimol/B4: 9.7866  Sterimol/L: 19.0042 
 
 Surface and Volume Properties
  Accessible surface: 712.92  Positive charged surface: 525.294  Negative charged surface: 187.626  Volume: 408.375
  Hydrophobic surface: 554.603  Hydrophilic surface: 158.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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MMs00945172
CHEMDIV-ZINC04730765