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ASINEX-ZINC00832051

 MMsINC code: MMs00185663
Type: Neutral
Formula: C27H27ClN4O5S
SMILES:   Clc1cc(N(S(=O)(=O)c2ccc(cc2)C)CC(=O)NC=2C(=O)N(N(C)C=2C)c2cc
ccc2)c(OC)cc1
InChI:   InChI=1/C27H27ClN4O5S/c1-18-10-13-22(14-11-18)38(35,36)31(23-16-20(28)12-15-24(23)37-4)17-25(33)29-26-19(2)30(3)32(27(26)34)21-8-6-5-7-9-21/h5-16H,17H2,1-4H3,(H,29,33)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 555.055 g/mol  logS: -7.00989  SlogP: 4.09362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.092004  Sterimol/B1: 2.71881  Sterimol/B2: 4.33862  Sterimol/B3: 5.77667
  Sterimol/B4: 9.37263  Sterimol/L: 19.924 
 
 Surface and Volume Properties
  Accessible surface: 818.682  Positive charged surface: 463.447  Negative charged surface: 355.235  Volume: 495.375
  Hydrophobic surface: 716.246  Hydrophilic surface: 102.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.