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CHEMDIV-ZINC04879889

 MMsINC code: MMs00960040
Type: Neutral
Formula: C19H24N2O3S2
SMILES:   s1cccc1S(=O)(=O)NC(C(C)C)C(=O)NC1CCCc2c1cccc2
InChI:   InChI=1/C19H24N2O3S2/c1-13(2)18(21-26(23,24)17-11-6-12-25-17)19(22)20-16-10-5-8-14-7-3-4-9-15(14)16/h3-4,6-7,9,11-13,16,18,21H,5,8,10H2,1-2H3,(H,20,22)/t16-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.544 g/mol  logS: -4.75995  SlogP: 3.34027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118642  Sterimol/B1: 3.17002  Sterimol/B2: 3.57386  Sterimol/B3: 4.48517
  Sterimol/B4: 7.79723  Sterimol/L: 13.2482 
 
 Surface and Volume Properties
  Accessible surface: 578.676  Positive charged surface: 329.424  Negative charged surface: 249.252  Volume: 358.75
  Hydrophobic surface: 456.428  Hydrophilic surface: 122.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.