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IBS-ZINC06759975

 MMsINC code: MMs01970370
Type: Neutral
Formula: C16H12Cl2N2O2S2
SMILES:   Clc1c2c(sc1C(=O)NCCNC(=O)c1sccc1)cc(Cl)cc2
InChI:   InChI=1/C16H12Cl2N2O2S2/c17-9-3-4-10-12(8-9)24-14(13(10)18)16(22)20-6-5-19-15(21)11-2-1-7-23-11/h1-4,7-8H,5-6H2,(H,19,21)(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.7635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.322 g/mol  logS: -6.40008  SlogP: 4.4294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00304149  Sterimol/B1: 2.37417  Sterimol/B2: 2.37681  Sterimol/B3: 3.9642
  Sterimol/B4: 5.32754  Sterimol/L: 21.2607 
 
 Surface and Volume Properties
  Accessible surface: 620.687  Positive charged surface: 243.126  Negative charged surface: 372.025  Volume: 326.375
  Hydrophobic surface: 537.389  Hydrophilic surface: 83.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.