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ENAMINE-ZINC03224731

 MMsINC code: MMs01315388
Type: Neutral
Formula: C21H27N3OS
SMILES:   s1c2n(nc(c2cc1C(=O)NCC(CCCC)CC)C)-c1ccccc1
InChI:   InChI=1/C21H27N3OS/c1-4-6-10-16(5-2)14-22-20(25)19-13-18-15(3)23-24(21(18)26-19)17-11-8-7-9-12-17/h7-9,11-13,16H,4-6,10,14H2,1-3H3,(H,22,25)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.533 g/mol  logS: -7.20779  SlogP: 5.34162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389234  Sterimol/B1: 2.4619  Sterimol/B2: 4.7809  Sterimol/B3: 5.2147
  Sterimol/B4: 7.47466  Sterimol/L: 19.7151 
 
 Surface and Volume Properties
  Accessible surface: 693.509  Positive charged surface: 409.448  Negative charged surface: 278.132  Volume: 376.875
  Hydrophobic surface: 596.085  Hydrophilic surface: 97.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.