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IFLAB-ZINC04315476

 MMsINC code: MMs02039613
Type: Neutral
Formula: C24H29N3O2S
SMILES:   S(=O)(=O)(c1cnc2c(cc(cc2)CC)c1N1CCN(CC1)C)c1cc(C)c(cc1)C
InChI:   InChI=1/C24H29N3O2S/c1-5-19-7-9-22-21(15-19)24(27-12-10-26(4)11-13-27)23(16-25-22)30(28,29)20-8-6-17(2)18(3)14-20/h6-9,14-16H,5,10-13H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=202.79 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.581 g/mol  logS: -5.84909  SlogP: 3.99861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165305  Sterimol/B1: 3.28359  Sterimol/B2: 5.80883  Sterimol/B3: 6.19709
  Sterimol/B4: 6.27125  Sterimol/L: 15.8574 
 
 Surface and Volume Properties
  Accessible surface: 648.562  Positive charged surface: 438.185  Negative charged surface: 206.982  Volume: 407.625
  Hydrophobic surface: 544.217  Hydrophilic surface: 104.345
 
 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: 1
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Ions/Tautomers related molecules


MMs02039614
IFLAB-ZINC04315476