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CHEMBLOCK-ZINC04753484

 MMsINC code: MMs00577171
Type: Neutral
Formula: C11H8ClN3S
SMILES:   Clc1cc(ccc1)-c1nc2SC=C(n2n1)C
InChI:   InChI=1/C11H8ClN3S/c1-7-6-16-11-13-10(14-15(7)11)8-3-2-4-9(12)5-8/h2-6H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.725 g/mol  logS: -4.81909  SlogP: 3.5225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00583563  Sterimol/B1: 2.37276  Sterimol/B2: 2.37733  Sterimol/B3: 3.62612
  Sterimol/B4: 6.08434  Sterimol/L: 13.6761 
 
 Surface and Volume Properties
  Accessible surface: 444.213  Positive charged surface: 181.848  Negative charged surface: 262.365  Volume: 216.5
  Hydrophobic surface: 394.555  Hydrophilic surface: 49.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.