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IBS-ZINC02239196

 MMsINC code: MMs01812745
Type: Neutral
Formula: C18H15ClN4OS
SMILES:   Clc1ccccc1-c1nnc(S)n1\N=C/c1cccc(CC=C)c1O
InChI:   InChI=1/C18H15ClN4OS/c1-2-6-12-7-5-8-13(16(12)24)11-20-23-17(21-22-18(23)25)14-9-3-4-10-15(14)19/h2-5,7-11,24H,1,6H2,(H,22,25)/b20-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.864 g/mol  logS: -7.72041  SlogP: 4.20347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172266  Sterimol/B1: 2.59136  Sterimol/B2: 4.42436  Sterimol/B3: 4.67081
  Sterimol/B4: 8.60225  Sterimol/L: 14.3328 
 
 Surface and Volume Properties
  Accessible surface: 575.514  Positive charged surface: 282.153  Negative charged surface: 293.361  Volume: 332.875
  Hydrophobic surface: 377.433  Hydrophilic surface: 198.081
 
 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.