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CHEMBLOCK-ZINC01080743

 MMsINC code: MMs00515407
Type: Neutral
Formula: C21H17N3O2S
SMILES:   S(CC(=O)c1oc(cc1)C)c1nnc(n1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C21H17N3O2S/c1-15-12-13-19(26-15)18(25)14-27-21-23-22-20(16-8-4-2-5-9-16)24(21)17-10-6-3-7-11-17/h2-13H,14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.452 g/mol  logS: -8.17426  SlogP: 4.81072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023997  Sterimol/B1: 3.26006  Sterimol/B2: 3.6324  Sterimol/B3: 3.85825
  Sterimol/B4: 7.9569  Sterimol/L: 18.5696 
 
 Surface and Volume Properties
  Accessible surface: 642.582  Positive charged surface: 341.553  Negative charged surface: 301.028  Volume: 350.875
  Hydrophobic surface: 540.272  Hydrophilic surface: 102.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.