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PUBCHEM-ZINC01811075

 MMsINC code: MMs02821433
Type: Neutral
Formula: C26H18Cl3N5OS2
SMILES:   Clc1ccccc1-c1nnc(SCC(=O)Nc2sc(cn2)Cc2ccc(Cl)cc2Cl)n1-c1ccccc
1
InChI:   InChI=1/C26H18Cl3N5OS2/c27-17-11-10-16(22(29)13-17)12-19-14-30-25(37-19)31-23(35)15-36-26-33-32-24(20-8-4-5-9-21(20)28)34(26)18-6-2-1-3-7-18/h1-11,13-14H,12,15H2,(H,30,31,35)

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Potential Energy
Epot(MMFF94)=129.042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 586.955 g/mol  logS: -11.6366  SlogP: 7.67257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401978  Sterimol/B1: 2.50838  Sterimol/B2: 3.21718  Sterimol/B3: 6.26279
  Sterimol/B4: 9.20845  Sterimol/L: 23.8912 
 
 Surface and Volume Properties
  Accessible surface: 843.956  Positive charged surface: 380.264  Negative charged surface: 463.692  Volume: 492.625
  Hydrophobic surface: 717.073  Hydrophilic surface: 126.883
 
 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: 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.