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CHEMDIV-ZINC06806384

 MMsINC code: MMs01033720
Type: Neutral
Formula: C16H15N3OS2
SMILES:   s1c(C(=O)Nc2cc(SC)ccc2)c(nc1-n1cccc1)C
InChI:   InChI=1/C16H15N3OS2/c1-11-14(22-16(17-11)19-8-3-4-9-19)15(20)18-12-6-5-7-13(10-12)21-2/h3-10H,1-2H3,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.448 g/mol  logS: -4.47504  SlogP: 4.21642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187833  Sterimol/B1: 2.08092  Sterimol/B2: 2.17821  Sterimol/B3: 3.84901
  Sterimol/B4: 7.29519  Sterimol/L: 18.8638 
 
 Surface and Volume Properties
  Accessible surface: 574.307  Positive charged surface: 289.874  Negative charged surface: 284.433  Volume: 302.5
  Hydrophobic surface: 442.857  Hydrophilic surface: 131.45
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.