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CHEMDIV-ZINC04936707

 MMsINC code: MMs00971137
Type: Neutral
Formula: C24H27N3O2S
SMILES:   S(CC(=O)NCCN1CCc2c(C1)cccc2)C1=CC(=O)N(c2c1cccc2)CC
InChI:   InChI=1/C24H27N3O2S/c1-2-27-21-10-6-5-9-20(21)22(15-24(27)29)30-17-23(28)25-12-14-26-13-11-18-7-3-4-8-19(18)16-26/h3-10,15H,2,11-14,16-17H2,1H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.565 g/mol  logS: -5.51607  SlogP: 3.56807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0161831  Sterimol/B1: 2.22749  Sterimol/B2: 3.10084  Sterimol/B3: 3.51025
  Sterimol/B4: 7.83637  Sterimol/L: 22.5224 
 
 Surface and Volume Properties
  Accessible surface: 734.797  Positive charged surface: 468.112  Negative charged surface: 266.684  Volume: 411.75
  Hydrophobic surface: 594.937  Hydrophilic surface: 139.86
 
 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


MMs00971138
CHEMDIV-ZINC04936707