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CHEMDIV-ZINC06752242

 MMsINC code: MMs01015402
Type: Neutral
Formula: C21H25FN4OS
SMILES:   S(Cc1cc(F)ccc1)c1nc2c(n1C(CC)C(=O)NCCCC)cncc2
InChI:   InChI=1/C21H25FN4OS/c1-3-5-10-24-20(27)18(4-2)26-19-13-23-11-9-17(19)25-21(26)28-14-15-7-6-8-16(22)12-15/h6-9,11-13,18H,3-5,10,14H2,1-2H3,(H,24,27)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.2082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.522 g/mol  logS: -5.87222  SlogP: 5.092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159658  Sterimol/B1: 3.42616  Sterimol/B2: 5.58127  Sterimol/B3: 7.05539
  Sterimol/B4: 8.49292  Sterimol/L: 15.2794 
 
 Surface and Volume Properties
  Accessible surface: 696.635  Positive charged surface: 468.058  Negative charged surface: 228.577  Volume: 384.875
  Hydrophobic surface: 572.197  Hydrophilic surface: 124.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.