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PUBCHEM-ZINC01074069

 MMsINC code: MMs02764560
Type: Neutral
Formula: C25H22ClN3O3S
SMILES:   Clc1ccccc1-c1nc2c(cccc2C)c(c1)C(=O)NCCc1ccc(S(=O)(=O)N)cc1
InChI:   InChI=1/C25H22ClN3O3S/c1-16-5-4-7-19-21(15-23(29-24(16)19)20-6-2-3-8-22(20)26)25(30)28-14-13-17-9-11-18(12-10-17)33(27,31)32/h2-12,15H,13-14H2,1H3,(H,28,30)(H2,27,31,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.988 g/mol  logS: -7.46547  SlogP: 4.48349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316893  Sterimol/B1: 3.51254  Sterimol/B2: 4.0954  Sterimol/B3: 4.52546
  Sterimol/B4: 9.47591  Sterimol/L: 20.3266 
 
 Surface and Volume Properties
  Accessible surface: 754.978  Positive charged surface: 390.536  Negative charged surface: 355.968  Volume: 428.375
  Hydrophobic surface: 578.428  Hydrophilic surface: 176.55
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02764561
PUBCHEM-ZINC01074069