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ENAMINE-ZINC06657832

 MMsINC code: MMs01695022
Type: Neutral
Formula: C23H27N3OS
SMILES:   S(CCC(NC(=O)Cc1cc2CCCCc2cc1)c1[nH]c2c(n1)cccc2)C
InChI:   InChI=1/C23H27N3OS/c1-28-13-12-21(23-25-19-8-4-5-9-20(19)26-23)24-22(27)15-16-10-11-17-6-2-3-7-18(17)14-16/h4-5,8-11,14,21H,2-3,6-7,12-13,15H2,1H3,(H,24,27)(H,25,26)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.555 g/mol  logS: -6.68179  SlogP: 4.69021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605418  Sterimol/B1: 2.57444  Sterimol/B2: 2.79965  Sterimol/B3: 4.8154
  Sterimol/B4: 9.85846  Sterimol/L: 19.6218 
 
 Surface and Volume Properties
  Accessible surface: 700.759  Positive charged surface: 460.683  Negative charged surface: 240.076  Volume: 390.125
  Hydrophobic surface: 593.51  Hydrophilic surface: 107.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: no related molecules available.