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MAYBRIDGE-ZINC01033604

 MMsINC code: MMs02150370
Type: Neutral
Formula: C18H11ClN4O2S
SMILES:   Clc1cc2ncnc(Oc3ncc(NC(=O)c4sccc4)cc3)c2cc1
InChI:   InChI=1/C18H11ClN4O2S/c19-11-3-5-13-14(8-11)21-10-22-18(13)25-16-6-4-12(9-20-16)23-17(24)15-2-1-7-26-15/h1-10H,(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6657 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: 0.00644125  Sterimol/B1: 2.20732  Sterimol/B2: 3.22502  Sterimol/B3: 3.98728
  Sterimol/B4: 5.05516  Sterimol/L: 21.0843 
 
 Surface and Volume Properties
  Accessible surface: 603.828  Positive charged surface: 301.795  Negative charged surface: 296.469  Volume: 323.375
  Hydrophobic surface: 484.571  Hydrophilic surface: 119.257
 
 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.