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CHEMDIV-ZINC06919892

 MMsINC code: MMs01062936
Type: Neutral
Formula: C20H22FN3O3S
SMILES:   S(CC1Nc2c(NC1=O)cc(cc2)C(=O)NCCOC)Cc1ccc(F)cc1
InChI:   InChI=1/C20H22FN3O3S/c1-27-9-8-22-19(25)14-4-7-16-17(10-14)24-20(26)18(23-16)12-28-11-13-2-5-15(21)6-3-13/h2-7,10,18,23H,8-9,11-12H2,1H3,(H,22,25)(H,24,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.478 g/mol  logS: -4.8758  SlogP: 3.1343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459372  Sterimol/B1: 2.66706  Sterimol/B2: 3.13065  Sterimol/B3: 4.84717
  Sterimol/B4: 9.82424  Sterimol/L: 19.3511 
 
 Surface and Volume Properties
  Accessible surface: 699.957  Positive charged surface: 461.766  Negative charged surface: 238.191  Volume: 371.125
  Hydrophobic surface: 536.551  Hydrophilic surface: 163.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.