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CHEMBLOCK-ZINC04524299

MMsINC code: MMs00554991

Type: Neutral
Formula: C23H21N3OS
SMILES:   S\1\C(=C/c2c3c([nH]c2)cccc3)\C(=O)N(/C/1=N\c1ccccc1)C1CCCC1
InChI:   InChI=1/C23H21N3OS/c27-22-21(14-16-15-24-20-13-7-6-12-19(16)20)28-23(25-17-8-2-1-3-9-17)26(22)18-10-4-5-11-18/h1-3,6-9,12-15,18,24H,4-5,10-11H2/b21-14+,25-23+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=129.189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.507 g/mol  logS: -6.14912  SlogP: 5.7145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0849312  Sterimol/B1: 3.54709  Sterimol/B2: 4.13106  Sterimol/B3: 4.45187
  Sterimol/B4: 5.70846  Sterimol/L: 17.504 
 
 Surface and Volume Properties
  Accessible surface: 615.278  Positive charged surface: 349.619  Negative charged surface: 259.926  Volume: 369
  Hydrophobic surface: 510.862  Hydrophilic surface: 104.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.