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MAYBRIDGE-ZINC00149056

 MMsINC code: MMs02141316
Type: Neutral
Formula: C13H13N3S3
SMILES:   s1c(-c2scc(n2)C)c(C)c(-c2n[nH]cc2)c1SC
InChI:   InChI=1/C13H13N3S3/c1-7-6-18-12(15-7)11-8(2)10(13(17-3)19-11)9-4-5-14-16-9/h4-6H,1-3H3,(H,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.466 g/mol  logS: -5.20046  SlogP: 4.60044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0126454  Sterimol/B1: 2.48266  Sterimol/B2: 2.53161  Sterimol/B3: 4.49037
  Sterimol/B4: 6.59441  Sterimol/L: 14.5021 
 
 Surface and Volume Properties
  Accessible surface: 508.71  Positive charged surface: 263.701  Negative charged surface: 240.169  Volume: 270.375
  Hydrophobic surface: 390.496  Hydrophilic surface: 118.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.