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CHEMDIV-ZINC03062400

 MMsINC code: MMs00909292
Type: Neutral
Formula: C26H25ClN2O4S
SMILES:   Clc1cc(ccc1)CN1c2cc(ccc2S(=O)(=O)c2c(cccc2)C1=O)C(=O)NCCC(C)
C
InChI:   InChI=1/C26H25ClN2O4S/c1-17(2)12-13-28-25(30)19-10-11-24-22(15-19)29(16-18-6-5-7-20(27)14-18)26(31)21-8-3-4-9-23(21)34(24,32)33/h3-11,14-15,17H,12-13,16H2,1-2H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.015 g/mol  logS: -7.77567  SlogP: 5.3755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846995  Sterimol/B1: 3.96554  Sterimol/B2: 4.86733  Sterimol/B3: 6.44233
  Sterimol/B4: 6.96172  Sterimol/L: 19.6778 
 
 Surface and Volume Properties
  Accessible surface: 746.216  Positive charged surface: 393.318  Negative charged surface: 352.897  Volume: 446.5
  Hydrophobic surface: 596.382  Hydrophilic surface: 149.834
 
 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: 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.