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CHEMDIV-ZINC06750826

 MMsINC code: MMs01013639
Type: Neutral
Formula: C23H27N3O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C)c1cc2c(n(cc2)CC(=O)NCc2ccccc2)cc1
InChI:   InChI=1/C23H27N3O3S/c1-18-9-13-26(14-10-18)30(28,29)21-7-8-22-20(15-21)11-12-25(22)17-23(27)24-16-19-5-3-2-4-6-19/h2-8,11-12,15,18H,9-10,13-14,16-17H2,1H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.553 g/mol  logS: -4.69219  SlogP: 3.9111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275402  Sterimol/B1: 2.57098  Sterimol/B2: 3.89817  Sterimol/B3: 5.04272
  Sterimol/B4: 7.16788  Sterimol/L: 22.3158 
 
 Surface and Volume Properties
  Accessible surface: 722.994  Positive charged surface: 451.412  Negative charged surface: 266.477  Volume: 404.625
  Hydrophobic surface: 589.776  Hydrophilic surface: 133.218
 
 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.