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IFLAB-ZINC04519518

MMsINC code: MMs02058646

Type: Neutral
Formula: C19H24N2O4S2
SMILES:   s1cccc1C(S(=O)(=O)c1ccc(cc1)C)CNC(=O)C(=O)NCCCC
InChI:   InChI=1/C19H24N2O4S2/c1-3-4-11-20-18(22)19(23)21-13-17(16-6-5-12-26-16)27(24,25)15-9-7-14(2)8-10-15/h5-10,12,17H,3-4,11,13H2,1-2H3,(H,20,22)(H,21,23)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=70.4712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.543 g/mol  logS: -4.9634  SlogP: 2.69952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272661  Sterimol/B1: 3.78178  Sterimol/B2: 3.89928  Sterimol/B3: 4.5296
  Sterimol/B4: 6.46125  Sterimol/L: 21.1614 
 
 Surface and Volume Properties
  Accessible surface: 683.91  Positive charged surface: 411.973  Negative charged surface: 271.937  Volume: 374.75
  Hydrophobic surface: 525.842  Hydrophilic surface: 158.068
 
 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.