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CHEMDIV-ZINC04794105

 MMsINC code: MMs00957160
Type: Neutral
Formula: C23H31N3O4S2
SMILES:   s1cccc1S(=O)(=O)NCC1CCC(CC1)C(=O)N1CCN(CC1)c1cc(OC)ccc1
InChI:   InChI=1/C23H31N3O4S2/c1-30-21-5-2-4-20(16-21)25-11-13-26(14-12-25)23(27)19-9-7-18(8-10-19)17-24-32(28,29)22-6-3-15-31-22/h2-6,15-16,18-19,24H,7-14,17H2,1H3/t18-,19-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.65 g/mol  logS: -3.96415  SlogP: 3.1902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381038  Sterimol/B1: 3.65032  Sterimol/B2: 3.93303  Sterimol/B3: 4.93246
  Sterimol/B4: 6.50035  Sterimol/L: 21.9562 
 
 Surface and Volume Properties
  Accessible surface: 762.37  Positive charged surface: 487.849  Negative charged surface: 274.521  Volume: 438
  Hydrophobic surface: 636.616  Hydrophilic surface: 125.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.