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IBS-ZINC01088927

 MMsINC code: MMs01760933
Type: Neutral
Formula: C24H25N3O3S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(=O)N1c2c(cccc2)C(Nc2ccccc2)CC1C)C
InChI:   InChI=1/C24H25N3O3S/c1-17-16-22(25-19-8-4-3-5-9-19)21-10-6-7-11-23(21)27(17)24(28)18-12-14-20(15-13-18)26-31(2,29)30/h3-15,17,22,25-26H,16H2,1-2H3/t17-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=203.527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.548 g/mol  logS: -5.32904  SlogP: 4.7458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809776  Sterimol/B1: 2.14942  Sterimol/B2: 3.85716  Sterimol/B3: 3.98478
  Sterimol/B4: 9.0661  Sterimol/L: 18.4211 
 
 Surface and Volume Properties
  Accessible surface: 676.178  Positive charged surface: 388.82  Negative charged surface: 287.359  Volume: 397.75
  Hydrophobic surface: 528.08  Hydrophilic surface: 148.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.