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PUBCHEM-ZINC06929973

 MMsINC code: MMs03905169
Type: Neutral
Formula: C11H17N3O3S
SMILES:   s1cc(nc1C(N)C)C(=O)N(CC1OCCO1)C
InChI:   InChI=1/C11H17N3O3S/c1-7(12)10-13-8(6-18-10)11(15)14(2)5-9-16-3-4-17-9/h6-7,9H,3-5,12H2,1-2H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.341 g/mol  logS: -0.58637  SlogP: 0.7032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148978  Sterimol/B1: 3.07398  Sterimol/B2: 3.46851  Sterimol/B3: 4.34041
  Sterimol/B4: 5.409  Sterimol/L: 13.5235 
 
 Surface and Volume Properties
  Accessible surface: 483.775  Positive charged surface: 356.411  Negative charged surface: 127.364  Volume: 247.375
  Hydrophobic surface: 363.314  Hydrophilic surface: 120.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.