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PUBCHEM-ZINC06708396

 MMsINC code: MMs03844608
Type: Neutral
Formula: C13H16N2O3S2
SMILES:   S\1c2cc(S(=O)(=O)C)ccc2N(C)/C/1=N\C(=O)CCC
InChI:   InChI=1/C13H16N2O3S2/c1-4-5-12(16)14-13-15(2)10-7-6-9(20(3,17)18)8-11(10)19-13/h6-8H,4-5H2,1-3H3/b14-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.3 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.414 g/mol  logS: -3.45859  SlogP: 2.3147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067147  Sterimol/B1: 2.18924  Sterimol/B2: 2.68924  Sterimol/B3: 4.21093
  Sterimol/B4: 6.07643  Sterimol/L: 16.082 
 
 Surface and Volume Properties
  Accessible surface: 516.129  Positive charged surface: 271.644  Negative charged surface: 244.485  Volume: 269.75
  Hydrophobic surface: 323.802  Hydrophilic surface: 192.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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: no related molecules available.