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ENAMINE-ZINC06578986

 MMsINC code: MMs01676308
Type: Neutral
Formula: C23H26N4OS
SMILES:   S(CCC(NC(=O)CCCc1c2c([nH]c1)cccc2)c1[nH]c2c(n1)cccc2)C
InChI:   InChI=1/C23H26N4OS/c1-29-14-13-21(23-26-19-10-4-5-11-20(19)27-23)25-22(28)12-6-7-16-15-24-18-9-3-2-8-17(16)18/h2-5,8-11,15,21,24H,6-7,12-14H2,1H3,(H,25,28)(H,26,27)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.554 g/mol  logS: -5.17914  SlogP: 5.07297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481273  Sterimol/B1: 2.52309  Sterimol/B2: 3.21711  Sterimol/B3: 4.48232
  Sterimol/B4: 9.95401  Sterimol/L: 20.6045 
 
 Surface and Volume Properties
  Accessible surface: 728.969  Positive charged surface: 450.798  Negative charged surface: 274.126  Volume: 402.25
  Hydrophobic surface: 571.642  Hydrophilic surface: 157.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.