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IBS-ZINC04313946

 MMsINC code: MMs01884477
Type: Neutral
Formula: C15H11Cl3N4S
SMILES:   Clc1cc(Cl)ccc1-c1nnc(SCc2cc(Cl)ccc2)n1N
InChI:   InChI=1/C15H11Cl3N4S/c16-10-3-1-2-9(6-10)8-23-15-21-20-14(22(15)19)12-5-4-11(17)7-13(12)18/h1-7H,8,19H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.7553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.706 g/mol  logS: -8.24288  SlogP: 5.1778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350104  Sterimol/B1: 2.51622  Sterimol/B2: 4.06373  Sterimol/B3: 4.30488
  Sterimol/B4: 5.21888  Sterimol/L: 19.404 
 
 Surface and Volume Properties
  Accessible surface: 599.454  Positive charged surface: 224.159  Negative charged surface: 375.295  Volume: 314.625
  Hydrophobic surface: 474.872  Hydrophilic surface: 124.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.