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ANALYTICONDISCOVERY-ZINC08295720

 MMsINC code: MMs00039210
Type: Neutral
Formula: C23H29FN2O4S
SMILES:   S(=O)(=O)(N1CC(CC)C(CC1)CC(=O)NCc1ccc(F)cc1)c1ccc(OC)cc1
InChI:   InChI=1/C23H29FN2O4S/c1-3-18-16-26(31(28,29)22-10-8-21(30-2)9-11-22)13-12-19(18)14-23(27)25-15-17-4-6-20(24)7-5-17/h4-11,18-19H,3,12-16H2,1-2H3,(H,25,27)/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.559 g/mol  logS: -4.81189  SlogP: 3.844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101609  Sterimol/B1: 2.48111  Sterimol/B2: 5.14872  Sterimol/B3: 6.70539
  Sterimol/B4: 6.7579  Sterimol/L: 18.2041 
 
 Surface and Volume Properties
  Accessible surface: 693.037  Positive charged surface: 444.733  Negative charged surface: 248.304  Volume: 415
  Hydrophobic surface: 565.355  Hydrophilic surface: 127.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.