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CHEMSTAR-ZINC04545632

 MMsINC code: MMs01117042
Type: Neutral
Formula: C23H23N3O2S
SMILES:   s1c2c(CCCC2)c(C(=O)Nc2ccccc2OCC)c1\N=C\c1ncccc1
InChI:   InChI=1/C23H23N3O2S/c1-2-28-19-12-5-4-11-18(19)26-22(27)21-17-10-3-6-13-20(17)29-23(21)25-15-16-9-7-8-14-24-16/h4-5,7-9,11-12,14-15H,2-3,6,10,13H2,1H3,(H,26,27)/b25-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.522 g/mol  logS: -5.6058  SlogP: 5.42344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158758  Sterimol/B1: 2.22138  Sterimol/B2: 4.70208  Sterimol/B3: 7.47046
  Sterimol/B4: 9.69544  Sterimol/L: 16.1948 
 
 Surface and Volume Properties
  Accessible surface: 704.449  Positive charged surface: 476.148  Negative charged surface: 228.3  Volume: 391
  Hydrophobic surface: 616.096  Hydrophilic surface: 88.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.