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CHEMSTAR-ZINC04107254

 MMsINC code: MMs01102875
Type: Tautomer
Formula: C21H20ClN3OS2
SMILES:   Clc1cc(\N=C/2\S\C(=C/3\Sc4c(N\3C)cccc4)\C(=O)N\2CCCC)ccc1
InChI:   InChI=1/C21H20ClN3OS2/c1-3-4-12-25-19(26)18(20-24(2)16-10-5-6-11-17(16)27-20)28-21(25)23-15-9-7-8-14(22)13-15/h5-11,13H,3-4,12H2,1-2H3/b20-18-,23-21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.996 g/mol  logS: -7.33168  SlogP: 6.1142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0777814  Sterimol/B1: 2.22521  Sterimol/B2: 3.7  Sterimol/B3: 5.219
  Sterimol/B4: 8.59289  Sterimol/L: 18.0096 
 
 Surface and Volume Properties
  Accessible surface: 653.672  Positive charged surface: 338.509  Negative charged surface: 315.164  Volume: 382.375
  Hydrophobic surface: 516.078  Hydrophilic surface: 137.594
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01102874
CHEMSTAR-ZINC04107254