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ENAMINE-ZINC03266101

 MMsINC code: MMs01339736
Type: Neutral
Formula: C26H23Cl3N2O6S
SMILES:   Clc1ccc(S(=O)(=O)N(CC=C)c2ccc(OC)cc2)cc1C(OC(C(=O)Nc1ccc(Cl)
cc1Cl)C)=O
InChI:   InChI=1/C26H23Cl3N2O6S/c1-4-13-31(18-6-8-19(36-3)9-7-18)38(34,35)20-10-11-22(28)21(15-20)26(33)37-16(2)25(32)30-24-12-5-17(27)14-23(24)29/h4-12,14-16H,1,13H2,2-3H3,(H,30,32)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 597.903 g/mol  logS: -8.57715  SlogP: 6.2207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161639  Sterimol/B1: 2.19746  Sterimol/B2: 6.47394  Sterimol/B3: 7.65566
  Sterimol/B4: 7.7896  Sterimol/L: 19.4455 
 
 Surface and Volume Properties
  Accessible surface: 858.157  Positive charged surface: 405.49  Negative charged surface: 452.667  Volume: 501.25
  Hydrophobic surface: 679.266  Hydrophilic surface: 178.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.