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IBS-ZINC06759553

 MMsINC code: MMs01969831
Type: Neutral
Formula: C20H22FNO3S
SMILES:   S(CCC(NC(=O)C(C)c1cc(F)c(cc1)-c1ccccc1)C(O)=O)C
InChI:   InChI=1/C20H22FNO3S/c1-13(19(23)22-18(20(24)25)10-11-26-2)15-8-9-16(17(21)12-15)14-6-4-3-5-7-14/h3-9,12-13,18H,10-11H2,1-2H3,(H,22,23)(H,24,25)/t13-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.9057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.464 g/mol  logS: -5.7051  SlogP: 3.9187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838275  Sterimol/B1: 2.26107  Sterimol/B2: 5.13412  Sterimol/B3: 5.73161
  Sterimol/B4: 6.89941  Sterimol/L: 19.1822 
 
 Surface and Volume Properties
  Accessible surface: 659.796  Positive charged surface: 371.789  Negative charged surface: 282.689  Volume: 354.125
  Hydrophobic surface: 493.87  Hydrophilic surface: 165.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01969832
IBS-ZINC06759553