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CHEMDIV-ZINC03056439

 MMsINC code: MMs00908905
Type: Neutral
Formula: C26H29N3O3S
SMILES:   S(=O)(=O)(Nc1cc(ccc1N1CCCCC1)C(=O)NCc1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C26H29N3O3S/c1-20-10-13-23(14-11-20)33(31,32)28-24-18-22(12-15-25(24)29-16-6-3-7-17-29)26(30)27-19-21-8-4-2-5-9-21/h2,4-5,8-15,18,28H,3,6-7,16-17,19H2,1H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.602 g/mol  logS: -6.11623  SlogP: 4.98252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144552  Sterimol/B1: 2.14802  Sterimol/B2: 2.51968  Sterimol/B3: 7.4193
  Sterimol/B4: 11.6294  Sterimol/L: 16.9222 
 
 Surface and Volume Properties
  Accessible surface: 756.076  Positive charged surface: 461.57  Negative charged surface: 294.506  Volume: 443
  Hydrophobic surface: 630.217  Hydrophilic surface: 125.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.