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IBS-ZINC00554731

 MMsINC code: MMs01755151
Type: Neutral
Formula: C15H11ClN4OS
SMILES:   Clc1cc(ccc1)-c1nnc(S)n1\N=C\c1cc(O)ccc1
InChI:   InChI=1/C15H11ClN4OS/c16-12-5-2-4-11(8-12)14-18-19-15(22)20(14)17-9-10-3-1-6-13(21)7-10/h1-9,21H,(H,19,22)/b17-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.799 g/mol  logS: -6.56225  SlogP: 3.475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0982844  Sterimol/B1: 2.50715  Sterimol/B2: 4.85983  Sterimol/B3: 5.14368
  Sterimol/B4: 7.42831  Sterimol/L: 13.7955 
 
 Surface and Volume Properties
  Accessible surface: 540.432  Positive charged surface: 239.579  Negative charged surface: 300.853  Volume: 285.25
  Hydrophobic surface: 375.944  Hydrophilic surface: 164.488
 
 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.