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IBS-ZINC05451210

 MMsINC code: MMs01947961
Type: Neutral
Formula: C20H16ClN3O2S
SMILES:   Clc1ccccc1Cn1c2c(N=C3SCCN3C2=O)c2cc(OC)ccc12
InChI:   InChI=1/C20H16ClN3O2S/c1-26-13-6-7-16-14(10-13)17-18(19(25)23-8-9-27-20(23)22-17)24(16)11-12-4-2-3-5-15(12)21/h2-7,10H,8-9,11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.7562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.886 g/mol  logS: -6.17154  SlogP: 4.8081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812489  Sterimol/B1: 3.02648  Sterimol/B2: 3.92509  Sterimol/B3: 4.2511
  Sterimol/B4: 8.8901  Sterimol/L: 15.3194 
 
 Surface and Volume Properties
  Accessible surface: 595.099  Positive charged surface: 348.427  Negative charged surface: 240.436  Volume: 347.375
  Hydrophobic surface: 477.722  Hydrophilic surface: 117.377
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.