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IFLAB-ZINC02722420

 MMsINC code: MMs02002118
Type: Neutral
Formula: C27H30N4OS
SMILES:   S=C(Nc1ccc(OCC)cc1)N(Cc1ccncc1)CCc1c2cc(ccc2[nH]c1C)C
InChI:   InChI=1/C27H30N4OS/c1-4-32-23-8-6-22(7-9-23)30-27(33)31(18-21-11-14-28-15-12-21)16-13-24-20(3)29-26-10-5-19(2)17-25(24)26/h5-12,14-15,17,29H,4,13,16,18H2,1-3H3,(H,30,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.63 g/mol  logS: -6.56971  SlogP: 6.28651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499818  Sterimol/B1: 3.64878  Sterimol/B2: 3.83868  Sterimol/B3: 4.31456
  Sterimol/B4: 8.59276  Sterimol/L: 21.4909 
 
 Surface and Volume Properties
  Accessible surface: 780.7  Positive charged surface: 511.42  Negative charged surface: 263.418  Volume: 459.375
  Hydrophobic surface: 662.958  Hydrophilic surface: 117.742
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.