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CHEMDIV-ZINC06748792

 MMsINC code: MMs01011167
Type: Neutral
Formula: C23H22FN3OS
SMILES:   S1c2cc(ccc2-n2cc(nc12)-c1ccc(F)cc1)C(=O)N1CC(CC(C1)C)C
InChI:   InChI=1/C23H22FN3OS/c1-14-9-15(2)12-26(11-14)22(28)17-5-8-20-21(10-17)29-23-25-19(13-27(20)23)16-3-6-18(24)7-4-16/h3-8,10,13-15H,9,11-12H2,1-2H3/t14-,15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.513 g/mol  logS: -6.80075  SlogP: 5.2611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334434  Sterimol/B1: 3.21558  Sterimol/B2: 3.89793  Sterimol/B3: 4.29983
  Sterimol/B4: 5.41633  Sterimol/L: 21.27 
 
 Surface and Volume Properties
  Accessible surface: 672.234  Positive charged surface: 372.424  Negative charged surface: 299.81  Volume: 380
  Hydrophobic surface: 555.854  Hydrophilic surface: 116.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.