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CHEMBLOCK-ZINC00032794

 MMsINC code: MMs00485917
Type: Neutral
Formula: C10H16N2S3
SMILES:   s1cc(nc1C)CSC(=S)N(CC)CC
InChI:   InChI=1/C10H16N2S3/c1-4-12(5-2)10(13)15-7-9-6-14-8(3)11-9/h6H,4-5,7H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.5245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.45 g/mol  logS: -3.61402  SlogP: 3.57782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0995442  Sterimol/B1: 2.20295  Sterimol/B2: 3.22292  Sterimol/B3: 4.54172
  Sterimol/B4: 6.55  Sterimol/L: 14.5687 
 
 Surface and Volume Properties
  Accessible surface: 486.751  Positive charged surface: 278.454  Negative charged surface: 208.298  Volume: 245.25
  Hydrophobic surface: 361.423  Hydrophilic surface: 125.328
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.