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IBS-ZINC04812861

 MMsINC code: MMs01896376
Type: Ionized
Formula: C12H21N4O2S+
SMILES:   S=C1N(C)C(=O)C(=CNCCC[NH+](C)C)C(=O)N1C
InChI:   InChI=1/C12H20N4O2S/c1-14(2)7-5-6-13-8-9-10(17)15(3)12(19)16(4)11(9)18/h8,13H,5-7H2,1-4H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.7881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.392 g/mol  logS: -1.69346  SlogP: -1.7902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228298  Sterimol/B1: 2.65208  Sterimol/B2: 2.98596  Sterimol/B3: 3.13578
  Sterimol/B4: 6.60541  Sterimol/L: 17.4445 
 
 Surface and Volume Properties
  Accessible surface: 545.449  Positive charged surface: 429.891  Negative charged surface: 115.558  Volume: 278.625
  Hydrophobic surface: 348.812  Hydrophilic surface: 196.637
 
 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:


MMs01896375
IBS-ZINC04812861