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CHEMBRIDGE-ZINC02885120

MMsINC code: MMs00735475

Type: Neutral
Formula: C21H18N2OS
SMILES:   S1c2c(N(c3c1cccc3)C(=O)N(Cc1ccccc1)C)cccc2
InChI:   InChI=1/C21H18N2OS/c1-22(15-16-9-3-2-4-10-16)21(24)23-17-11-5-7-13-19(17)25-20-14-8-6-12-18(20)23/h2-14H,15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=177.007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.454 g/mol  logS: -5.41202  SlogP: 5.8077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122447  Sterimol/B1: 3.26378  Sterimol/B2: 3.92711  Sterimol/B3: 4.16232
  Sterimol/B4: 8.41083  Sterimol/L: 13.4432 
 
 Surface and Volume Properties
  Accessible surface: 558.951  Positive charged surface: 314.104  Negative charged surface: 244.847  Volume: 330.25
  Hydrophobic surface: 505.371  Hydrophilic surface: 53.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.