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IFLAB-ZINC04553565

 MMsINC code: MMs02058833
Type: Neutral
Formula: C18H21FN2O4S2
SMILES:   s1cccc1C(S(=O)(=O)c1ccc(F)cc1)CNC(=O)C(=O)NCC(C)C
InChI:   InChI=1/C18H21FN2O4S2/c1-12(2)10-20-17(22)18(23)21-11-16(15-4-3-9-26-15)27(24,25)14-7-5-13(19)6-8-14/h3-9,12,16H,10-11H2,1-2H3,(H,20,22)(H,21,23)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.6119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.506 g/mol  logS: -4.47101  SlogP: 2.3861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416754  Sterimol/B1: 3.30577  Sterimol/B2: 4.34976  Sterimol/B3: 4.36153
  Sterimol/B4: 6.38793  Sterimol/L: 19.1823 
 
 Surface and Volume Properties
  Accessible surface: 651.366  Positive charged surface: 358.605  Negative charged surface: 292.762  Volume: 358.375
  Hydrophobic surface: 478.607  Hydrophilic surface: 172.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.