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IFLAB-ZINC02722479

 MMsINC code: MMs02002150
Type: Neutral
Formula: C25H25FN4S
SMILES:   S=C(Nc1cc(ccc1)C)N(Cc1ccncc1)CCc1c2cc(F)ccc2[nH]c1C
InChI:   InChI=1/C25H25FN4S/c1-17-4-3-5-21(14-17)29-25(31)30(16-19-8-11-27-12-9-19)13-10-22-18(2)28-24-7-6-20(26)15-23(22)24/h3-9,11-12,14-15,28H,10,13,16H2,1-2H3,(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.567 g/mol  logS: -6.4871  SlogP: 6.02691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0922819  Sterimol/B1: 2.29899  Sterimol/B2: 3.4378  Sterimol/B3: 6.16898
  Sterimol/B4: 8.94663  Sterimol/L: 18.0475 
 
 Surface and Volume Properties
  Accessible surface: 704.599  Positive charged surface: 428.786  Negative charged surface: 271.35  Volume: 419.25
  Hydrophobic surface: 618.228  Hydrophilic surface: 86.371
 
 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.