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PUBCHEM-ZINC00963920

 MMsINC code: MMs02745564
Type: Neutral
Formula: C28H34ClN3O3S
SMILES:   Clc1ccccc1Cn1cccc1CN(C(=O)CN(S(=O)(=O)c1ccccc1)CC)C1CCCCC1
InChI:   InChI=1/C28H34ClN3O3S/c1-2-31(36(34,35)26-16-7-4-8-17-26)22-28(33)32(24-13-5-3-6-14-24)21-25-15-11-19-30(25)20-23-12-9-10-18-27(23)29/h4,7-12,15-19,24H,2-3,5-6,13-14,20-22H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.8547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 528.117 g/mol  logS: -5.92361  SlogP: 6.0947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120387  Sterimol/B1: 2.559  Sterimol/B2: 4.51224  Sterimol/B3: 7.14054
  Sterimol/B4: 7.69381  Sterimol/L: 19.0228 
 
 Surface and Volume Properties
  Accessible surface: 779.792  Positive charged surface: 436.533  Negative charged surface: 343.258  Volume: 503
  Hydrophobic surface: 679.273  Hydrophilic surface: 100.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.