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PUBCHEM-ZINC00963912

 MMsINC code: MMs02745561
Type: Neutral
Formula: C29H36ClN3O3S
SMILES:   Clc1ccccc1Cn1cccc1CN(C(=O)CN(S(=O)(=O)c1ccccc1)C(C)C)C1CCCCC
1
InChI:   InChI=1/C29H36ClN3O3S/c1-23(2)33(37(35,36)27-16-7-4-8-17-27)22-29(34)32(25-13-5-3-6-14-25)21-26-15-11-19-31(26)20-24-12-9-10-18-28(24)30/h4,7-12,15-19,23,25H,3,5-6,13-14,20-22H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 542.144 g/mol  logS: -6.25082  SlogP: 6.4832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142765  Sterimol/B1: 2.5535  Sterimol/B2: 5.73077  Sterimol/B3: 6.39802
  Sterimol/B4: 7.5089  Sterimol/L: 19.2021 
 
 Surface and Volume Properties
  Accessible surface: 778.288  Positive charged surface: 436.437  Negative charged surface: 341.851  Volume: 516.875
  Hydrophobic surface: 672.846  Hydrophilic surface: 105.442
 
 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.