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CHEMDIV-ZINC06931157

 MMsINC code: MMs01063881
Type: Neutral
Formula: C23H27N3O3S
SMILES:   S(=O)(=O)(N(CC(=O)N(Cc1ccccc1)C)C)c1cc2c3CCCCc3[nH]c2cc1
InChI:   InChI=1/C23H27N3O3S/c1-25(15-17-8-4-3-5-9-17)23(27)16-26(2)30(28,29)18-12-13-22-20(14-18)19-10-6-7-11-21(19)24-22/h3-5,8-9,12-14,24H,6-7,10-11,15-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.4298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.553 g/mol  logS: -4.51163  SlogP: 3.59214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222737  Sterimol/B1: 2.33931  Sterimol/B2: 4.80583  Sterimol/B3: 7.17978
  Sterimol/B4: 7.56484  Sterimol/L: 15.0603 
 
 Surface and Volume Properties
  Accessible surface: 672.945  Positive charged surface: 463.439  Negative charged surface: 206.803  Volume: 405.5
  Hydrophobic surface: 573.888  Hydrophilic surface: 99.057
 
 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.