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PUBCHEM-ZINC06373236

 MMsINC code: MMs03690824
Type: Neutral
Formula: C14H18N4O2S4
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NSC(=S)N(CC)CC)cc1
InChI:   InChI=1/C14H18N4O2S4/c1-3-18(4-2)14(21)23-16-11-5-7-12(8-6-11)24(19,20)17-13-15-9-10-22-13/h5-10,16H,3-4H2,1-2H3,(H,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.588 g/mol  logS: -5.48564  SlogP: 3.6307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751848  Sterimol/B1: 2.55548  Sterimol/B2: 3.37632  Sterimol/B3: 6.29155
  Sterimol/B4: 6.77361  Sterimol/L: 16.561 
 
 Surface and Volume Properties
  Accessible surface: 614.508  Positive charged surface: 333.374  Negative charged surface: 281.134  Volume: 341.25
  Hydrophobic surface: 398.113  Hydrophilic surface: 216.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.