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CHEMDIV-ZINC02941176

 MMsINC code: MMs00895541
Type: Neutral
Formula: C27H31N3O3S
SMILES:   S(=O)(=O)(Nc1cc(ccc1N1CCCCC1)C(=O)NCc1ccc(cc1)C)c1ccc(cc1)C
InChI:   InChI=1/C27H31N3O3S/c1-20-6-10-22(11-7-20)19-28-27(31)23-12-15-26(30-16-4-3-5-17-30)25(18-23)29-34(32,33)24-13-8-21(2)9-14-24/h6-15,18,29H,3-5,16-17,19H2,1-2H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.629 g/mol  logS: -6.59015  SlogP: 5.29094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129103  Sterimol/B1: 2.89719  Sterimol/B2: 5.82691  Sterimol/B3: 6.87752
  Sterimol/B4: 8.29513  Sterimol/L: 18.0232 
 
 Surface and Volume Properties
  Accessible surface: 779.997  Positive charged surface: 484.766  Negative charged surface: 295.231  Volume: 462
  Hydrophobic surface: 655.039  Hydrophilic surface: 124.958
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.