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CHEMBLOCK-ZINC00092894

 MMsINC code: MMs00496604
Type: Neutral
Formula: C14H22N4S2+2
SMILES:   s1cc(nc1C)C[NH+]1CC[NH+](CC1)Cc1nc(sc1)C
InChI:   InChI=1/C14H20N4S2/c1-11-15-13(9-19-11)7-17-3-5-18(6-4-17)8-14-10-20-12(2)16-14/h9-10H,3-8H2,1-2H3/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.49 g/mol  logS: -1.05186  SlogP: 0.23284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135451  Sterimol/B1: 2.40137  Sterimol/B2: 2.43142  Sterimol/B3: 5.34876
  Sterimol/B4: 6.72216  Sterimol/L: 16.3912 
 
 Surface and Volume Properties
  Accessible surface: 570.229  Positive charged surface: 389.652  Negative charged surface: 180.577  Volume: 302.625
  Hydrophobic surface: 519.391  Hydrophilic surface: 50.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs00496605
CHEMBLOCK-ZINC00092894


MMs00496606
CHEMBLOCK-ZINC00092894