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PUBCHEM-ZINC01032497

 MMsINC code: MMs02760319
Type: Neutral
Formula: C16H18N4O4S2
SMILES:   S1CC(C(OC)=O)=C(Nc2ccccc2NS(=O)(=O)c2ncn(c2)C)C1
InChI:   InChI=1/C16H18N4O4S2/c1-20-7-15(17-10-20)26(22,23)19-13-6-4-3-5-12(13)18-14-9-25-8-11(14)16(21)24-2/h3-7,10,18-19H,8-9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.476 g/mol  logS: -3.78252  SlogP: 2.1659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202999  Sterimol/B1: 2.48392  Sterimol/B2: 4.35645  Sterimol/B3: 6.15372
  Sterimol/B4: 7.23354  Sterimol/L: 16.645 
 
 Surface and Volume Properties
  Accessible surface: 613.318  Positive charged surface: 414.693  Negative charged surface: 198.625  Volume: 338.375
  Hydrophobic surface: 426.626  Hydrophilic surface: 186.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.