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PUBCHEM-ZINC01073429

 MMsINC code: MMs02764348
Type: Neutral
Formula: C25H22ClN3O3S
SMILES:   Clc1ccccc1-c1nc2c(cccc2C)c(c1)C(=O)Nc1ccc(S(=O)(=O)NCC)cc1
InChI:   InChI=1/C25H22ClN3O3S/c1-3-27-33(31,32)18-13-11-17(12-14-18)28-25(30)21-15-23(20-8-4-5-10-22(20)26)29-24-16(2)7-6-9-19(21)24/h4-15,27H,3H2,1-2H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.2971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.988 g/mol  logS: -7.39854  SlogP: 5.41412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308865  Sterimol/B1: 2.5135  Sterimol/B2: 5.03415  Sterimol/B3: 5.34462
  Sterimol/B4: 7.54125  Sterimol/L: 19.4643 
 
 Surface and Volume Properties
  Accessible surface: 744.731  Positive charged surface: 392.77  Negative charged surface: 343.471  Volume: 429.25
  Hydrophobic surface: 601.923  Hydrophilic surface: 142.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.