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ENAMINE-ZINC03211785

 MMsINC code: MMs01307898
Type: Ionized
Formula: C21H29N2O5S+
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(OCC(O)C[NH2+]C(C)c2ccccc2)cc1
InChI:   InChI=1/C21H28N2O5S/c1-17(18-5-3-2-4-6-18)22-15-19(24)16-28-20-7-9-21(10-8-20)29(25,26)23-11-13-27-14-12-23/h2-10,17,19,22,24H,11-16H2,1H3/p+1/t17-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.0766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.538 g/mol  logS: -3.27542  SlogP: 0.8673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399632  Sterimol/B1: 2.09178  Sterimol/B2: 4.43477  Sterimol/B3: 4.44843
  Sterimol/B4: 7.04911  Sterimol/L: 21.6425 
 
 Surface and Volume Properties
  Accessible surface: 720.298  Positive charged surface: 483.774  Negative charged surface: 236.524  Volume: 400.125
  Hydrophobic surface: 572.133  Hydrophilic surface: 148.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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:


MMs01307897
ENAMINE-ZINC03211785