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IFLAB-ZINC04942301

 MMsINC code: MMs02069440
Type: Neutral
Formula: C16H13N3O2S3
SMILES:   S1\C(=C\c2ccc(cc2)C(=O)Nc2scc(n2)C)\C(=O)N(C)C1=S
InChI:   InChI=1/C16H13N3O2S3/c1-9-8-23-15(17-9)18-13(20)11-5-3-10(4-6-11)7-12-14(21)19(2)16(22)24-12/h3-8H,1-2H3,(H,17,18,20)/b12-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.497 g/mol  logS: -5.9927  SlogP: 3.53482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249323  Sterimol/B1: 2.59618  Sterimol/B2: 4.01079  Sterimol/B3: 4.27445
  Sterimol/B4: 4.45381  Sterimol/L: 20.5149 
 
 Surface and Volume Properties
  Accessible surface: 600.959  Positive charged surface: 300.257  Negative charged surface: 300.702  Volume: 319
  Hydrophobic surface: 394.411  Hydrophilic surface: 206.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.