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MAYBRIDGE-ZINC01033607

 MMsINC code: MMs02150372
Type: Neutral
Formula: C18H11ClN4O2S
SMILES:   Clc1cc2ncnc(Oc3ncccc3NC(=O)c3sccc3)c2cc1
InChI:   InChI=1/C18H11ClN4O2S/c19-11-5-6-12-14(9-11)21-10-22-17(12)25-18-13(3-1-7-20-18)23-16(24)15-4-2-8-26-15/h1-10H,(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.4514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.831 g/mol  logS: -5.79246  SlogP: 4.7843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00690257  Sterimol/B1: 2.44031  Sterimol/B2: 2.68441  Sterimol/B3: 2.69538
  Sterimol/B4: 10.3862  Sterimol/L: 15.9684 
 
 Surface and Volume Properties
  Accessible surface: 598.438  Positive charged surface: 296.002  Negative charged surface: 296.901  Volume: 323.375
  Hydrophobic surface: 484.71  Hydrophilic surface: 113.728
 
 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.