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PUBCHEM-ZINC05923888

 MMsINC code: MMs03445331
Type: Neutral
Formula: C9H15N3O4S2
SMILES:   S(=O)(=O)(Nc1nc(NS(=O)(=O)CC)ccc1)CC
InChI:   InChI=1/C9H15N3O4S2/c1-3-17(13,14)11-8-6-5-7-9(10-8)12-18(15,16)4-2/h5-7H,3-4H2,1-2H3,(H2,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-27.1627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.368 g/mol  logS: -1.07964  SlogP: 0.6048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217909  Sterimol/B1: 2.54082  Sterimol/B2: 3.21456  Sterimol/B3: 4.62184
  Sterimol/B4: 7.22672  Sterimol/L: 10.9703 
 
 Surface and Volume Properties
  Accessible surface: 442.607  Positive charged surface: 241.913  Negative charged surface: 200.694  Volume: 238
  Hydrophobic surface: 250.126  Hydrophilic surface: 192.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.