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ENAMINE-ZINC03431453

 MMsINC code: MMs01437880
Type: Neutral
Formula: C25H23FN2O5S
SMILES:   S(=O)(=O)(N1c2c(CC1C)cccc2)c1cc(ccc1)C(OCC(=O)NCc1ccc(F)cc1)
=O
InChI:   InChI=1/C25H23FN2O5S/c1-17-13-19-5-2-3-8-23(19)28(17)34(31,32)22-7-4-6-20(14-22)25(30)33-16-24(29)27-15-18-9-11-21(26)12-10-18/h2-12,14,17H,13,15-16H2,1H3,(H,27,29)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.6634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.532 g/mol  logS: -6.25056  SlogP: 3.70517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496122  Sterimol/B1: 2.51511  Sterimol/B2: 3.25703  Sterimol/B3: 5.81001
  Sterimol/B4: 8.26287  Sterimol/L: 22.8573 
 
 Surface and Volume Properties
  Accessible surface: 766.484  Positive charged surface: 421.754  Negative charged surface: 344.73  Volume: 430.5
  Hydrophobic surface: 608.836  Hydrophilic surface: 157.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.