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PUBCHEM-ZINC03956359

 MMsINC code: MMs03085839
Type: Ionized
Formula: C15H20N5OS2+
SMILES:   s1ccnc1C[NH+]1CC2(CCCN(C2)C(=O)c2nnsc2)CC1
InChI:   InChI=1/C15H19N5OS2/c21-14(12-9-23-18-17-12)20-5-1-2-15(11-20)3-6-19(10-15)8-13-16-4-7-22-13/h4,7,9H,1-3,5-6,8,10-11H2/p+1/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.4965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.491 g/mol  logS: -1.46894  SlogP: 0.9722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106836  Sterimol/B1: 3.09637  Sterimol/B2: 4.18034  Sterimol/B3: 4.24164
  Sterimol/B4: 7.56172  Sterimol/L: 14.4503 
 
 Surface and Volume Properties
  Accessible surface: 542.572  Positive charged surface: 387.201  Negative charged surface: 155.371  Volume: 316.875
  Hydrophobic surface: 467.513  Hydrophilic surface: 75.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Parent related molecule:


MMs03085838
PUBCHEM-ZINC03956359