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CHEMSTAR-ZINC04109759

 MMsINC code: MMs01104013
Type: Neutral
Formula: C23H21ClN4O2S2
SMILES:   Clc1ccccc1C(=O)NC(=S)Nc1ccc(N2CCN(CC2)C(=O)c2sccc2)cc1
InChI:   InChI=1/C23H21ClN4O2S2/c24-19-5-2-1-4-18(19)21(29)26-23(31)25-16-7-9-17(10-8-16)27-11-13-28(14-12-27)22(30)20-6-3-15-32-20/h1-10,15H,11-14H2,(H2,25,26,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=248.292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.032 g/mol  logS: -7.27005  SlogP: 4.4907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367327  Sterimol/B1: 2.60032  Sterimol/B2: 4.02253  Sterimol/B3: 5.26243
  Sterimol/B4: 5.96858  Sterimol/L: 23.1973 
 
 Surface and Volume Properties
  Accessible surface: 741.905  Positive charged surface: 387.982  Negative charged surface: 353.923  Volume: 424.75
  Hydrophobic surface: 596.694  Hydrophilic surface: 145.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.