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IFLAB-ZINC02723700

 MMsINC code: MMs02002725
Type: Neutral
Formula: C14H11ClN4OS2
SMILES:   Clc1ccc(-n2ccnc2SCC(=O)Nc2sccn2)cc1
InChI:   InChI=1/C14H11ClN4OS2/c15-10-1-3-11(4-2-10)19-7-5-17-14(19)22-9-12(20)18-13-16-6-8-21-13/h1-8H,9H2,(H,16,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.854 g/mol  logS: -5.5322  SlogP: 3.713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253729  Sterimol/B1: 2.24797  Sterimol/B2: 3.98423  Sterimol/B3: 5.81252
  Sterimol/B4: 6.15  Sterimol/L: 17.1664 
 
 Surface and Volume Properties
  Accessible surface: 571.818  Positive charged surface: 303.404  Negative charged surface: 268.414  Volume: 295
  Hydrophobic surface: 439.59  Hydrophilic surface: 132.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.