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IBS-ZINC02421020

 MMsINC code: MMs01858460
Type: Neutral
Formula: C18H16N4OS2
SMILES:   s1c(ccc1C(=O)Nc1sccn1)-c1nc2c(n1CCC)cccc2
InChI:   InChI=1/C18H16N4OS2/c1-2-10-22-13-6-4-3-5-12(13)20-16(22)14-7-8-15(25-14)17(23)21-18-19-9-11-24-18/h3-9,11H,2,10H2,1H3,(H,19,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.485 g/mol  logS: -6.13006  SlogP: 5.15  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266464  Sterimol/B1: 2.17111  Sterimol/B2: 2.47274  Sterimol/B3: 3.7426
  Sterimol/B4: 8.32072  Sterimol/L: 19.2881 
 
 Surface and Volume Properties
  Accessible surface: 601.974  Positive charged surface: 337.135  Negative charged surface: 264.838  Volume: 332.375
  Hydrophobic surface: 486.902  Hydrophilic surface: 115.072
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.