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PUBCHEM-ZINC00690036

 MMsINC code: MMs02728306
Type: Neutral
Formula: C23H22ClN5O3S
SMILES:   Clc1ccc(cc1)C(=O)N(CC(=O)Nc1scc(n1)CC(=O)NCc1ncccc1)C1CC1
InChI:   InChI=1/C23H22ClN5O3S/c24-16-6-4-15(5-7-16)22(32)29(19-8-9-19)13-21(31)28-23-27-18(14-33-23)11-20(30)26-12-17-3-1-2-10-25-17/h1-7,10,14,19H,8-9,11-13H2,(H,26,30)(H,27,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.98 g/mol  logS: -5.20269  SlogP: 3.56007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304781  Sterimol/B1: 2.96046  Sterimol/B2: 4.84525  Sterimol/B3: 5.89047
  Sterimol/B4: 7.07939  Sterimol/L: 21.4696 
 
 Surface and Volume Properties
  Accessible surface: 784.001  Positive charged surface: 452.454  Negative charged surface: 331.547  Volume: 428.625
  Hydrophobic surface: 613.568  Hydrophilic surface: 170.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.