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PUBCHEM-ZINC01493808

 MMsINC code: MMs02812297
Type: Neutral
Formula: C23H20Cl3N5O4S
SMILES:   Clc1c(csc1C(=O)Nc1c(cc(Cl)cc1OC)C(=O)Nc1ncc(Cl)cc1)CN(C)C=1O
CCN=1
InChI:   InChI=1/C23H20Cl3N5O4S/c1-31(23-27-5-6-35-23)10-12-11-36-20(18(12)26)22(33)30-19-15(7-14(25)8-16(19)34-2)21(32)29-17-4-3-13(24)9-28-17/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,30,33)(H,28,29,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 568.869 g/mol  logS: -6.79847  SlogP: 5.7009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535859  Sterimol/B1: 2.27686  Sterimol/B2: 6.23108  Sterimol/B3: 6.95243
  Sterimol/B4: 9.11799  Sterimol/L: 19.019 
 
 Surface and Volume Properties
  Accessible surface: 812.585  Positive charged surface: 471.539  Negative charged surface: 341.046  Volume: 467.375
  Hydrophobic surface: 720.137  Hydrophilic surface: 92.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.