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PUBCHEM-ZINC03632338

 MMsINC code: MMs03028134
Type: Ionized
Formula: C14H21N2O2S+
SMILES:   S(=O)(=O)(NCC#CC[NH+](CC)CC)c1ccccc1
InChI:   InChI=1/C14H20N2O2S/c1-3-16(4-2)13-9-8-12-15-19(17,18)14-10-6-5-7-11-14/h5-7,10-11,15H,3-4,12-13H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-8.88416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.4 g/mol  logS: -2.67902  SlogP: -0.106992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673816  Sterimol/B1: 2.44484  Sterimol/B2: 3.27711  Sterimol/B3: 4.63698
  Sterimol/B4: 5.71927  Sterimol/L: 16.9911 
 
 Surface and Volume Properties
  Accessible surface: 549.405  Positive charged surface: 335.853  Negative charged surface: 213.553  Volume: 284.5
  Hydrophobic surface: 363.793  Hydrophilic surface: 185.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03028133
PUBCHEM-ZINC03632338