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AURORAFEINCHEMIE-ZINC03839592

 MMsINC code: MMs00456638
Type: Neutral
Formula: C21H21FN2O2S
SMILES:   S(Cc1ccc(F)cc1)C1C2N(CC1)C(=O)C(NC2=O)Cc1ccccc1
InChI:   InChI=1/C21H21FN2O2S/c22-16-8-6-15(7-9-16)13-27-18-10-11-24-19(18)20(25)23-17(21(24)26)12-14-4-2-1-3-5-14/h1-9,17-19H,10-13H2,(H,23,25)/t17-,18+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.475 g/mol  logS: -5.21327  SlogP: 3.03587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496574  Sterimol/B1: 2.67074  Sterimol/B2: 3.5365  Sterimol/B3: 3.6915
  Sterimol/B4: 8.26571  Sterimol/L: 18.6675 
 
 Surface and Volume Properties
  Accessible surface: 638.151  Positive charged surface: 362.186  Negative charged surface: 275.966  Volume: 358.125
  Hydrophobic surface: 524.746  Hydrophilic surface: 113.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.