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ENAMINE-ZINC03179560

 MMsINC code: MMs01297120
Type: Neutral
Formula: C26H31N3O2S
SMILES:   S(=O)(=O)(NCC(N1CCN(CC1)Cc1ccccc1)(C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C26H31N3O2S/c1-26(24-13-7-3-8-14-24,22-27-32(30,31)25-15-9-4-10-16-25)29-19-17-28(18-20-29)21-23-11-5-2-6-12-23/h2-16,27H,17-22H2,1H3/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.619 g/mol  logS: -5.03049  SlogP: 4.276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150545  Sterimol/B1: 2.0473  Sterimol/B2: 4.31371  Sterimol/B3: 6.60461
  Sterimol/B4: 9.37687  Sterimol/L: 16.0489 
 
 Surface and Volume Properties
  Accessible surface: 729.035  Positive charged surface: 429.806  Negative charged surface: 299.228  Volume: 441.375
  Hydrophobic surface: 641.511  Hydrophilic surface: 87.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01297121
ENAMINE-ZINC03179560