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PUBCHEM-ZINC02855914

 MMsINC code: MMs02941047
Type: Neutral
Formula: C26H22ClN3O2S
SMILES:   Clc1c2c(sc1C(=O)Nc1ccccc1C(=O)N1CCN(CC1)c1ccccc1)cccc2
InChI:   InChI=1/C26H22ClN3O2S/c27-23-20-11-5-7-13-22(20)33-24(23)25(31)28-21-12-6-4-10-19(21)26(32)30-16-14-29(15-17-30)18-8-2-1-3-9-18/h1-13H,14-17H2,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=193.788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476 g/mol  logS: -7.65324  SlogP: 5.7694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666493  Sterimol/B1: 2.1503  Sterimol/B2: 2.91869  Sterimol/B3: 6.0083
  Sterimol/B4: 10.6087  Sterimol/L: 19.007 
 
 Surface and Volume Properties
  Accessible surface: 728.633  Positive charged surface: 389.407  Negative charged surface: 334.375  Volume: 430.625
  Hydrophobic surface: 670.12  Hydrophilic surface: 58.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.