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CHEMDIV-ZINC02972270

 MMsINC code: MMs00900053
Type: Neutral
Formula: C20H14ClN3OS
SMILES:   Clc1ccc(cc1)C(=O)Nc1cccc(-c2sc3ncccc3n2)c1C
InChI:   InChI=1/C20H14ClN3OS/c1-12-15(19-24-17-6-3-11-22-20(17)26-19)4-2-5-16(12)23-18(25)13-7-9-14(21)10-8-13/h2-11H,1H3,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.871 g/mol  logS: -7.12676  SlogP: 5.57242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018677  Sterimol/B1: 2.97644  Sterimol/B2: 3.38161  Sterimol/B3: 4.01296
  Sterimol/B4: 6.77618  Sterimol/L: 19.5568 
 
 Surface and Volume Properties
  Accessible surface: 614.653  Positive charged surface: 297.271  Negative charged surface: 317.381  Volume: 339
  Hydrophobic surface: 541.871  Hydrophilic surface: 72.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.