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CHEMDIV-ZINC06901447

 MMsINC code: MMs01059301
Type: Neutral
Formula: C22H31N3O3S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc2c(n(cc2)CC(=O)NC2CCC(CC2)C)cc1
InChI:   InChI=1/C22H31N3O3S/c1-17-5-7-19(8-6-17)23-22(26)16-24-14-11-18-15-20(9-10-21(18)24)29(27,28)25-12-3-2-4-13-25/h9-11,14-15,17,19H,2-8,12-13,16H2,1H3,(H,23,26)/t17-,19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.574 g/mol  logS: -4.39543  SlogP: 3.7772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425609  Sterimol/B1: 2.43803  Sterimol/B2: 2.5213  Sterimol/B3: 5.05347
  Sterimol/B4: 8.80827  Sterimol/L: 19.3694 
 
 Surface and Volume Properties
  Accessible surface: 694.608  Positive charged surface: 473.723  Negative charged surface: 215.772  Volume: 402.5
  Hydrophobic surface: 576.594  Hydrophilic surface: 118.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.