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CHEMSTAR-ZINC04121952

 MMsINC code: MMs01106901
Type: Neutral
Formula: C24H23ClN4O2S2
SMILES:   Clc1cc(NC(=S)NC(=O)c2ccccc2C)ccc1N1CCN(CC1)C(=O)c1sccc1
InChI:   InChI=1/C24H23ClN4O2S2/c1-16-5-2-3-6-18(16)22(30)27-24(32)26-17-8-9-20(19(25)15-17)28-10-12-29(13-11-28)23(31)21-7-4-14-33-21/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)=256.674 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: 0.047775  Sterimol/B1: 2.20196  Sterimol/B2: 3.59901  Sterimol/B3: 5.38357
  Sterimol/B4: 8.02207  Sterimol/L: 22.9569 
 
 Surface and Volume Properties
  Accessible surface: 755.491  Positive charged surface: 404.766  Negative charged surface: 350.725  Volume: 443.5
  Hydrophobic surface: 614.335  Hydrophilic surface: 141.156
 
 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.