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IFLAB-ZINC02722456

 MMsINC code: MMs02002142
Type: Neutral
Formula: C26H27FN4S
SMILES:   S=C(Nc1cc(ccc1C)C)N(Cc1cccnc1)CCc1c2cc(F)ccc2[nH]c1C
InChI:   InChI=1/C26H27FN4S/c1-17-6-7-18(2)25(13-17)30-26(32)31(16-20-5-4-11-28-15-20)12-10-22-19(3)29-24-9-8-21(27)14-23(22)24/h4-9,11,13-15,29H,10,12,16H2,1-3H3,(H,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.594 g/mol  logS: -6.64757  SlogP: 6.33533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131382  Sterimol/B1: 2.24638  Sterimol/B2: 3.61179  Sterimol/B3: 7.48711
  Sterimol/B4: 9.20503  Sterimol/L: 18.0581 
 
 Surface and Volume Properties
  Accessible surface: 724.473  Positive charged surface: 429.177  Negative charged surface: 291.272  Volume: 439.25
  Hydrophobic surface: 642.676  Hydrophilic surface: 81.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.