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CHEMDIV-ZINC06931186

 MMsINC code: MMs01063883
Type: Neutral
Formula: C23H33N3O3S
SMILES:   S(=O)(=O)(N(CC(=O)NC1CCCCCCC1)C)c1cc2c3CCCCc3[nH]c2cc1
InChI:   InChI=1/C23H33N3O3S/c1-26(16-23(27)24-17-9-5-3-2-4-6-10-17)30(28,29)18-13-14-22-20(15-18)19-11-7-8-12-21(19)25-22/h13-15,17,25H,2-12,16H2,1H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.601 g/mol  logS: -5.3513  SlogP: 3.89624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396626  Sterimol/B1: 2.10306  Sterimol/B2: 3.78057  Sterimol/B3: 4.3948
  Sterimol/B4: 7.15577  Sterimol/L: 21.23 
 
 Surface and Volume Properties
  Accessible surface: 714.024  Positive charged surface: 518.079  Negative charged surface: 190.455  Volume: 414.625
  Hydrophobic surface: 600.318  Hydrophilic surface: 113.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.