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PUBCHEM-ZINC03027954

 MMsINC code: MMs02982419
Type: Neutral
Formula: C13H8Cl3N3OS
SMILES:   Clc1cc(ccc1Cl)CO\N=C\c1n2C=CSc2nc1Cl
InChI:   InChI=1/C13H8Cl3N3OS/c14-9-2-1-8(5-10(9)15)7-20-17-6-11-12(16)18-13-19(11)3-4-21-13/h1-6H,7H2/b17-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.652 g/mol  logS: -5.76731  SlogP: 5.1943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551745  Sterimol/B1: 2.46439  Sterimol/B2: 4.31691  Sterimol/B3: 5.06849
  Sterimol/B4: 5.89062  Sterimol/L: 18.0023 
 
 Surface and Volume Properties
  Accessible surface: 561.298  Positive charged surface: 195.184  Negative charged surface: 366.115  Volume: 285.375
  Hydrophobic surface: 471.108  Hydrophilic surface: 90.19
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.