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CHEMDIV-ZINC04971574

 MMsINC code: MMs00976316
Type: Neutral
Formula: C21H23FN2O4S
SMILES:   S(=O)(=O)(CCC(=O)Nc1cc(F)c(cc1)C)c1cc2CC(N(c2cc1)C(=O)C)C
InChI:   InChI=1/C21H23FN2O4S/c1-13-4-5-17(12-19(13)22)23-21(26)8-9-29(27,28)18-6-7-20-16(11-18)10-14(2)24(20)15(3)25/h4-7,11-12,14H,8-10H2,1-3H3,(H,23,26)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.489 g/mol  logS: -4.47391  SlogP: 3.23409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481166  Sterimol/B1: 2.47478  Sterimol/B2: 4.21064  Sterimol/B3: 4.22239
  Sterimol/B4: 7.76951  Sterimol/L: 20.6797 
 
 Surface and Volume Properties
  Accessible surface: 686.635  Positive charged surface: 392.596  Negative charged surface: 294.039  Volume: 373.875
  Hydrophobic surface: 534.731  Hydrophilic surface: 151.904
 
 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.