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IFLAB-ZINC05181532

 MMsINC code: MMs02077651
Type: Neutral
Formula: C20H20ClN3OS2
SMILES:   Clc1ccc(SCC(=O)N2CCN(CC2)c2sc3c(n2)c(ccc3)C)cc1
InChI:   InChI=1/C20H20ClN3OS2/c1-14-3-2-4-17-19(14)22-20(27-17)24-11-9-23(10-12-24)18(25)13-26-16-7-5-15(21)6-8-16/h2-8H,9-13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.985 g/mol  logS: -6.52506  SlogP: 4.69902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395567  Sterimol/B1: 2.71503  Sterimol/B2: 3.02748  Sterimol/B3: 4.76446
  Sterimol/B4: 7.92075  Sterimol/L: 20.1163 
 
 Surface and Volume Properties
  Accessible surface: 673.814  Positive charged surface: 369.621  Negative charged surface: 304.193  Volume: 376.125
  Hydrophobic surface: 576.476  Hydrophilic surface: 97.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.