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PUBCHEM-ZINC06501168

 MMsINC code: MMs03770467
Type: Neutral
Formula: C21H27FN4O2S
SMILES:   S=C(NCc1ccccc1F)N1CC(OCC1)COc1nc(nc(c1)C)C(C)C
InChI:   InChI=1/C21H27FN4O2S/c1-14(2)20-24-15(3)10-19(25-20)28-13-17-12-26(8-9-27-17)21(29)23-11-16-6-4-5-7-18(16)22/h4-7,10,14,17H,8-9,11-13H2,1-3H3,(H,23,29)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.537 g/mol  logS: -5.07434  SlogP: 3.46822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419302  Sterimol/B1: 2.29286  Sterimol/B2: 3.82865  Sterimol/B3: 4.22973
  Sterimol/B4: 8.13067  Sterimol/L: 21.0574 
 
 Surface and Volume Properties
  Accessible surface: 744.496  Positive charged surface: 483.267  Negative charged surface: 261.229  Volume: 398.75
  Hydrophobic surface: 598.328  Hydrophilic surface: 146.168
 
 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.