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PUBCHEM-ZINC02722483

 MMsINC code: MMs02912215
Type: Neutral
Formula: C25H25FN4OS
SMILES:   S=C(Nc1ccccc1OC)N(Cc1ccncc1)CCc1c2cc(F)ccc2[nH]c1C
InChI:   InChI=1/C25H25FN4OS/c1-17-20(21-15-19(26)7-8-22(21)28-17)11-14-30(16-18-9-12-27-13-10-18)25(32)29-23-5-3-4-6-24(23)31-2/h3-10,12-13,15,28H,11,14,16H2,1-2H3,(H,29,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.566 g/mol  logS: -6.06356  SlogP: 5.72709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138337  Sterimol/B1: 3.44063  Sterimol/B2: 5.0682  Sterimol/B3: 6.18406
  Sterimol/B4: 8.17256  Sterimol/L: 16.6675 
 
 Surface and Volume Properties
  Accessible surface: 719.125  Positive charged surface: 459.917  Negative charged surface: 254.694  Volume: 428.625
  Hydrophobic surface: 627.793  Hydrophilic surface: 91.332
 
 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: no related molecules available.