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ASINEX-ZINC01353972

 MMsINC code: MMs00243572
Type: Neutral
Formula: C25H23N3O3S2
SMILES:   s1cccc1C(N(C(=O)Cc1sccc1)c1cccnc1)C(=O)NCc1ccc(OC)cc1
InChI:   InChI=1/C25H23N3O3S2/c1-31-20-10-8-18(9-11-20)16-27-25(30)24(22-7-4-14-33-22)28(19-5-2-12-26-17-19)23(29)15-21-6-3-13-32-21/h2-14,17,24H,15-16H2,1H3,(H,27,30)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=201.532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.609 g/mol  logS: -5.4243  SlogP: 5.20847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0852234  Sterimol/B1: 4.61207  Sterimol/B2: 4.70527  Sterimol/B3: 5.53918
  Sterimol/B4: 6.58595  Sterimol/L: 19.6314 
 
 Surface and Volume Properties
  Accessible surface: 749.508  Positive charged surface: 422.986  Negative charged surface: 326.522  Volume: 437.375
  Hydrophobic surface: 668.001  Hydrophilic surface: 81.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.