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PUBCHEM-ZINC04529651

 MMsINC code: MMs03129156
Type: Neutral
Formula: C16H22N2O4S2
SMILES:   S(CC(OCC)=O)c1nc(SCC(OCC)=O)nc2c1CCCC2
InChI:   InChI=1/C16H22N2O4S2/c1-3-21-13(19)9-23-15-11-7-5-6-8-12(11)17-16(18-15)24-10-14(20)22-4-2/h3-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.494 g/mol  logS: -5.80311  SlogP: 2.66574  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0219261  Sterimol/B1: 2.47701  Sterimol/B2: 2.93843  Sterimol/B3: 2.97405
  Sterimol/B4: 10.4411  Sterimol/L: 16.9905 
 
 Surface and Volume Properties
  Accessible surface: 662  Positive charged surface: 447.535  Negative charged surface: 214.466  Volume: 339.25
  Hydrophobic surface: 436.918  Hydrophilic surface: 225.082
 
 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.