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PUBCHEM-ZINC01173395

 MMsINC code: MMs02783049
Type: Neutral
Formula: C27H24ClN3O3S
SMILES:   Clc1ccc(cc1)CN(S(=O)(=O)c1ccc(cc1)C)c1ccccc1C(=O)NCc1cccnc1
InChI:   InChI=1/C27H24ClN3O3S/c1-20-8-14-24(15-9-20)35(33,34)31(19-21-10-12-23(28)13-11-21)26-7-3-2-6-25(26)27(32)30-18-22-5-4-16-29-17-22/h2-17H,18-19H2,1H3,(H,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.026 g/mol  logS: -6.7543  SlogP: 5.90172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10796  Sterimol/B1: 3.64481  Sterimol/B2: 5.13183  Sterimol/B3: 5.2002
  Sterimol/B4: 6.73453  Sterimol/L: 19.7438 
 
 Surface and Volume Properties
  Accessible surface: 731.73  Positive charged surface: 404.24  Negative charged surface: 327.49  Volume: 463.125
  Hydrophobic surface: 660.282  Hydrophilic surface: 71.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.