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ENAMINE-ZINC02656106

 MMsINC code: MMs01279019
Type: Neutral
Formula: C22H23FN4OS
SMILES:   S(CC(=O)N1CCCCC1C)c1nnc(n1-c1ccccc1)-c1ccccc1F
InChI:   InChI=1/C22H23FN4OS/c1-16-9-7-8-14-26(16)20(28)15-29-22-25-24-21(18-12-5-6-13-19(18)23)27(22)17-10-3-2-4-11-17/h2-6,10-13,16H,7-9,14-15H2,1H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.517 g/mol  logS: -7.45297  SlogP: 4.5665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409013  Sterimol/B1: 3.45372  Sterimol/B2: 3.71268  Sterimol/B3: 3.89417
  Sterimol/B4: 7.28292  Sterimol/L: 18.4701 
 
 Surface and Volume Properties
  Accessible surface: 672.26  Positive charged surface: 412.689  Negative charged surface: 259.571  Volume: 385.375
  Hydrophobic surface: 570.643  Hydrophilic surface: 101.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.