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CHEMDIV-ZINC04762600

 MMsINC code: MMs00949294
Type: Neutral
Formula: C23H34FN3O2S
SMILES:   S(CCC(NC(=O)C1CCC(CC1)C)C(=O)N1CCN(CC1)c1ccccc1F)C
InChI:   InChI=1/C23H34FN3O2S/c1-17-7-9-18(10-8-17)22(28)25-20(11-16-30-2)23(29)27-14-12-26(13-15-27)21-6-4-3-5-19(21)24/h3-6,17-18,20H,7-16H2,1-2H3,(H,25,28)/t17-,18+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.608 g/mol  logS: -5.55865  SlogP: 3.5385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13402  Sterimol/B1: 2.38382  Sterimol/B2: 3.08218  Sterimol/B3: 6.03459
  Sterimol/B4: 11.2642  Sterimol/L: 17.1807 
 
 Surface and Volume Properties
  Accessible surface: 730.543  Positive charged surface: 491.226  Negative charged surface: 239.317  Volume: 425.25
  Hydrophobic surface: 623.338  Hydrophilic surface: 107.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.