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PUBCHEM-ZINC00982746

 MMsINC code: MMs02748862
Type: Neutral
Formula: C25H26FN3O4S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1ccccc1C(=O)NC(CC)C)c1ccc(F)cc1)c1ccccc1
InChI:   InChI=1/C25H26FN3O4S/c1-3-18(2)27-25(31)22-11-7-8-12-23(22)28-24(30)17-29(20-15-13-19(26)14-16-20)34(32,33)21-9-5-4-6-10-21/h4-16,18H,3,17H2,1-2H3,(H,27,31)(H,28,30)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.564 g/mol  logS: -6.41603  SlogP: 4.188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138276  Sterimol/B1: 3.76755  Sterimol/B2: 5.24352  Sterimol/B3: 6.93811
  Sterimol/B4: 7.2479  Sterimol/L: 17.3039 
 
 Surface and Volume Properties
  Accessible surface: 745.728  Positive charged surface: 416.499  Negative charged surface: 329.228  Volume: 439.5
  Hydrophobic surface: 604.994  Hydrophilic surface: 140.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.