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PUBCHEM-ZINC06342092

 MMsINC code: MMs03676898
Type: Neutral
Formula: C19H11Cl2N3OS
SMILES:   Clc1ncccc1NC(=O)c1cc(nc2c1cccc2)-c1sc(Cl)cc1
InChI:   InChI=1/C19H11Cl2N3OS/c20-17-8-7-16(26-17)15-10-12(11-4-1-2-5-13(11)23-15)19(25)24-14-6-3-9-22-18(14)21/h1-10H,(H,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.289 g/mol  logS: -6.7941  SlogP: 5.9174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0126093  Sterimol/B1: 2.58197  Sterimol/B2: 2.86861  Sterimol/B3: 3.24976
  Sterimol/B4: 11.6654  Sterimol/L: 16.3201 
 
 Surface and Volume Properties
  Accessible surface: 611.308  Positive charged surface: 247.65  Negative charged surface: 358.123  Volume: 336.25
  Hydrophobic surface: 544.495  Hydrophilic surface: 66.813
 
 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.