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NCID-ZINC01634028

 MMsINC code: MMs02278089
Type: Neutral
Formula: C6H12N2S4
SMILES:   SC(=S)N(CCN(C(S)=S)C)C
InChI:   InChI=1/C6H12N2S4/c1-7(5(9)10)3-4-8(2)6(11)12/h3-4H2,1-2H3,(H,9,10)(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.9665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.44 g/mol  logS: -4.75634  SlogP: 1.2794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067561  Sterimol/B1: 2.24435  Sterimol/B2: 2.60648  Sterimol/B3: 2.81308
  Sterimol/B4: 6.25202  Sterimol/L: 12.7838 
 
 Surface and Volume Properties
  Accessible surface: 414.191  Positive charged surface: 231.293  Negative charged surface: 182.899  Volume: 210
  Hydrophobic surface: 218.296  Hydrophilic surface: 195.895
 
 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.