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CHEMDIV-ZINC02938247

 MMsINC code: MMs00894251
Type: Neutral
Formula: C25H27ClN2O5S
SMILES:   Clc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)NCCc2cc(OC)c(OC)cc2)cc1
InChI:   InChI=1/C25H27ClN2O5S/c1-32-23-13-8-19(17-24(23)33-2)14-15-27-25(29)22(16-18-6-4-3-5-7-18)28-34(30,31)21-11-9-20(26)10-12-21/h3-13,17,22,28H,14-16H2,1-2H3,(H,27,29)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 503.019 g/mol  logS: -5.88922  SlogP: 3.60564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682388  Sterimol/B1: 4.44161  Sterimol/B2: 4.68708  Sterimol/B3: 6.14068
  Sterimol/B4: 7.25612  Sterimol/L: 19.739 
 
 Surface and Volume Properties
  Accessible surface: 800.137  Positive charged surface: 485.011  Negative charged surface: 315.126  Volume: 454
  Hydrophobic surface: 695.647  Hydrophilic surface: 104.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.