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PUBCHEM-ZINC02722539

 MMsINC code: MMs02912248
Type: Neutral
Formula: C25H32N4OS
SMILES:   S=C(NC1CCCCC1)N(Cc1cccnc1)CCc1c2cc(OC)ccc2[nH]c1C
InChI:   InChI=1/C25H32N4OS/c1-18-22(23-15-21(30-2)10-11-24(23)27-18)12-14-29(17-19-7-6-13-26-16-19)25(31)28-20-8-4-3-5-9-20/h6-7,10-11,13,15-16,20,27H,3-5,8-9,12,14,17H2,1-2H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.624 g/mol  logS: -5.41586  SlogP: 5.39819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0911156  Sterimol/B1: 2.56918  Sterimol/B2: 3.58571  Sterimol/B3: 6.23981
  Sterimol/B4: 9.977  Sterimol/L: 16.8403 
 
 Surface and Volume Properties
  Accessible surface: 725.679  Positive charged surface: 514.441  Negative charged surface: 206.243  Volume: 439.5
  Hydrophobic surface: 627.693  Hydrophilic surface: 97.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02912249
PUBCHEM-ZINC02722539