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IBS-ZINC00341205

 MMsINC code: MMs01734972
Type: Neutral
Formula: C13H14ClN3OS
SMILES:   Clc1nc(SC)nc(N)c1Cc1ccc(OC)cc1
InChI:   InChI=1/C13H14ClN3OS/c1-18-9-5-3-8(4-6-9)7-10-11(14)16-13(19-2)17-12(10)15/h3-6H,7H2,1-2H3,(H2,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.1781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.794 g/mol  logS: -4.84188  SlogP: 3.03347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142056  Sterimol/B1: 2.57801  Sterimol/B2: 3.4194  Sterimol/B3: 5.4521
  Sterimol/B4: 5.703  Sterimol/L: 15.356 
 
 Surface and Volume Properties
  Accessible surface: 503.07  Positive charged surface: 290.905  Negative charged surface: 212.165  Volume: 264.875
  Hydrophobic surface: 361.209  Hydrophilic surface: 141.861
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.