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ENAMINE-ZINC03572047

 MMsINC code: MMs01514320
Type: Neutral
Formula: C27H30N3O3S+
SMILES:   S(=O)(=O)(N1CC[NH+](CC1)C(C(=O)Nc1ccccc1-c1ccccc1)C)\C=C\c1c
cccc1
InChI:   InChI=1/C27H29N3O3S/c1-22(27(31)28-26-15-9-8-14-25(26)24-12-6-3-7-13-24)29-17-19-30(20-18-29)34(32,33)21-16-23-10-4-2-5-11-23/h2-16,21-22H,17-20H2,1H3,(H,28,31)/p+1/b21-16+/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.621 g/mol  logS: -6.28741  SlogP: 2.8818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0985683  Sterimol/B1: 3.96688  Sterimol/B2: 4.06075  Sterimol/B3: 5.87277
  Sterimol/B4: 6.56324  Sterimol/L: 16.8591 
 
 Surface and Volume Properties
  Accessible surface: 758.285  Positive charged surface: 456.047  Negative charged surface: 301.558  Volume: 470
  Hydrophobic surface: 645.823  Hydrophilic surface: 112.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs01514321
ENAMINE-ZINC03572047