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PUBCHEM-ZINC04573715

 MMsINC code: MMs03136363
Type: Neutral
Formula: C21H26FN3O3S
SMILES:   s1c2c(cc1)C(N(CC2)C(=O)CN(CCOC)C(=O)N(C)C)c1ccc(F)cc1
InChI:   InChI=1/C21H26FN3O3S/c1-23(2)21(27)24(11-12-28-3)14-19(26)25-10-8-18-17(9-13-29-18)20(25)15-4-6-16(22)7-5-15/h4-7,9,13,20H,8,10-12,14H2,1-3H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.521 g/mol  logS: -3.42289  SlogP: 3.08677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215588  Sterimol/B1: 2.32367  Sterimol/B2: 2.67932  Sterimol/B3: 6.59395
  Sterimol/B4: 9.12525  Sterimol/L: 14.1952 
 
 Surface and Volume Properties
  Accessible surface: 664.859  Positive charged surface: 452.927  Negative charged surface: 211.932  Volume: 388.75
  Hydrophobic surface: 621.728  Hydrophilic surface: 43.131
 
 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.