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IFLAB-ZINC02698721

 MMsINC code: MMs01995473
Type: Neutral
Formula: C27H27N3O2S
SMILES:   S(=O)(=O)(c1cnc2c(cccc2)c1N1CCN(CC1)Cc1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C27H27N3O2S/c1-21-11-13-23(14-12-21)33(31,32)26-19-28-25-10-6-5-9-24(25)27(26)30-17-15-29(16-18-30)20-22-7-3-2-4-8-22/h2-14,19H,15-18,20H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=214.162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.598 g/mol  logS: -6.15393  SlogP: 4.96462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208893  Sterimol/B1: 2.39806  Sterimol/B2: 2.584  Sterimol/B3: 6.07687
  Sterimol/B4: 11.8147  Sterimol/L: 15.0505 
 
 Surface and Volume Properties
  Accessible surface: 678.735  Positive charged surface: 404.885  Negative charged surface: 270.691  Volume: 433.25
  Hydrophobic surface: 591.872  Hydrophilic surface: 86.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules


MMs01995474
IFLAB-ZINC02698721