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PUBCHEM-ZINC03495839

 MMsINC code: MMs03015327
Type: Neutral
Formula: C16H13N3S3
SMILES:   S1c2c(-n3c1nnc3SCc1ccc(SC)cc1)cccc2
InChI:   InChI=1/C16H13N3S3/c1-20-12-8-6-11(7-9-12)10-21-15-17-18-16-19(15)13-4-2-3-5-14(13)22-16/h2-9H,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.499 g/mol  logS: -7.31948  SlogP: 5.0125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512988  Sterimol/B1: 2.58371  Sterimol/B2: 3.32662  Sterimol/B3: 4.96549
  Sterimol/B4: 6.66674  Sterimol/L: 17.668 
 
 Surface and Volume Properties
  Accessible surface: 567.467  Positive charged surface: 252.338  Negative charged surface: 315.129  Volume: 303.375
  Hydrophobic surface: 429.829  Hydrophilic surface: 137.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.