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CHEMSTAR-ZINC01263879

 MMsINC code: MMs01078150
Type: Neutral
Formula: C24H23ClN4O2S2
SMILES:   Clc1cc(ccc1C(=O)NC(=S)Nc1ccc(N2CCN(CC2)C(=O)c2sccc2)cc1)C
InChI:   InChI=1/C24H23ClN4O2S2/c1-16-4-9-19(20(25)15-16)22(30)27-24(32)26-17-5-7-18(8-6-17)28-10-12-29(13-11-28)23(31)21-3-2-14-33-21/h2-9,14-15H,10-13H2,1H3,(H2,26,27,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=250.977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.059 g/mol  logS: -7.74397  SlogP: 4.79912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032377  Sterimol/B1: 3.35037  Sterimol/B2: 4.46182  Sterimol/B3: 4.87245
  Sterimol/B4: 5.51835  Sterimol/L: 24.1987 
 
 Surface and Volume Properties
  Accessible surface: 774.568  Positive charged surface: 410.147  Negative charged surface: 364.421  Volume: 441.625
  Hydrophobic surface: 629.241  Hydrophilic surface: 145.327
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.