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PUBCHEM-ZINC02853343

 MMsINC code: MMs02939700
Type: Neutral
Formula: C18H15Cl3N4OS
SMILES:   Clc1cc(Cl)ccc1Cn1nc(NC(=S)Nc2cc(Cl)ccc2OC)cc1
InChI:   InChI=1/C18H15Cl3N4OS/c1-26-16-5-4-13(20)9-15(16)22-18(27)23-17-6-7-25(24-17)10-11-2-3-12(19)8-14(11)21/h2-9H,10H2,1H3,(H2,22,23,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.77 g/mol  logS: -7.13115  SlogP: 5.9755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517005  Sterimol/B1: 3.37944  Sterimol/B2: 3.92488  Sterimol/B3: 4.50018
  Sterimol/B4: 7.50016  Sterimol/L: 16.2501 
 
 Surface and Volume Properties
  Accessible surface: 659.498  Positive charged surface: 326.487  Negative charged surface: 333.011  Volume: 366.875
  Hydrophobic surface: 547  Hydrophilic surface: 112.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.