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PUBCHEM-ZINC04379102

 MMsINC code: MMs03117867
Type: Ionized
Formula: C13H23N4O2S+
SMILES:   s1cc(nc1NC(=O)CN(C(=O)CC)CC[NH+](C)C)C
InChI:   InChI=1/C13H22N4O2S/c1-5-12(19)17(7-6-16(3)4)8-11(18)15-13-14-10(2)9-20-13/h9H,5-8H2,1-4H3,(H,14,15,18)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.6663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.419 g/mol  logS: -1.52094  SlogP: -0.22688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650535  Sterimol/B1: 2.16474  Sterimol/B2: 3.46993  Sterimol/B3: 3.65161
  Sterimol/B4: 8.17605  Sterimol/L: 17.0772 
 
 Surface and Volume Properties
  Accessible surface: 580.397  Positive charged surface: 426.779  Negative charged surface: 153.618  Volume: 297.5
  Hydrophobic surface: 408.998  Hydrophilic surface: 171.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03117866
PUBCHEM-ZINC04379102