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ENAMINE-ZINC03359462

 MMsINC code: MMs01394966
Type: Neutral
Formula: C23H31N3O4S
SMILES:   S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)NCC(N1CCCCC1)c1ccc(OC)cc1
InChI:   InChI=1/C23H31N3O4S/c1-25(2)31(28,29)21-13-9-19(10-14-21)23(27)24-17-22(26-15-5-4-6-16-26)18-7-11-20(30-3)12-8-18/h7-14,22H,4-6,15-17H2,1-3H3,(H,24,27)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.584 g/mol  logS: -3.91489  SlogP: 2.998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693799  Sterimol/B1: 3.73233  Sterimol/B2: 4.20249  Sterimol/B3: 4.64185
  Sterimol/B4: 6.57969  Sterimol/L: 20.9524 
 
 Surface and Volume Properties
  Accessible surface: 734.208  Positive charged surface: 526.923  Negative charged surface: 207.285  Volume: 427.25
  Hydrophobic surface: 629.555  Hydrophilic surface: 104.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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


MMs01394967
ENAMINE-ZINC03359462