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CHEMSTAR-ZINC04545638

 MMsINC code: MMs01117048
Type: Neutral
Formula: C21H19N3O2S
SMILES:   s1c2c(CCC2)c(C(=O)Nc2ccccc2OC)c1\N=C\c1cccnc1
InChI:   InChI=1/C21H19N3O2S/c1-26-17-9-3-2-8-16(17)24-20(25)19-15-7-4-10-18(15)27-21(19)23-13-14-6-5-11-22-12-14/h2-3,5-6,8-9,11-13H,4,7,10H2,1H3,(H,24,25)/b23-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.468 g/mol  logS: -4.61045  SlogP: 4.64324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114889  Sterimol/B1: 2.33836  Sterimol/B2: 4.30087  Sterimol/B3: 6.42246
  Sterimol/B4: 9.48563  Sterimol/L: 15.7126 
 
 Surface and Volume Properties
  Accessible surface: 657.144  Positive charged surface: 456.526  Negative charged surface: 200.618  Volume: 356.25
  Hydrophobic surface: 587.257  Hydrophilic surface: 69.887
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.