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AURORAFEINCHEMIE-ZINC06558316

 MMsINC code: MMs00477042
Type: Neutral
Formula: C19H22ClFN2O3S
SMILES:   Clc1ccc(cc1)CCNC(=O)C(NS(=O)(=O)c1ccccc1F)C(C)C
InChI:   InChI=1/C19H22ClFN2O3S/c1-13(2)18(23-27(25,26)17-6-4-3-5-16(17)21)19(24)22-12-11-14-7-9-15(20)10-8-14/h3-10,13,18,23H,11-12H2,1-2H3,(H,22,24)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.4103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.913 g/mol  logS: -4.98482  SlogP: 3.14087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0892779  Sterimol/B1: 2.59548  Sterimol/B2: 2.65172  Sterimol/B3: 4.11878
  Sterimol/B4: 9.33434  Sterimol/L: 16.6276 
 
 Surface and Volume Properties
  Accessible surface: 629.004  Positive charged surface: 312.688  Negative charged surface: 316.316  Volume: 365.5
  Hydrophobic surface: 501.526  Hydrophilic surface: 127.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.