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CHEMBRIDGE-ZINC02315955

 MMsINC code: MMs00707018
Type: Neutral
Formula: C11H16N2O3S
SMILES:   S=C1NC(=O)C(CC(OCCCC)=O)=C(N1)C
InChI:   InChI=1/C11H16N2O3S/c1-3-4-5-16-9(14)6-8-7(2)12-11(17)13-10(8)15/h3-6H2,1-2H3,(H2,12,13,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.24489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.326 g/mol  logS: -3.29805  SlogP: 0.9981  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0531843  Sterimol/B1: 3.67111  Sterimol/B2: 3.71246  Sterimol/B3: 4.17821
  Sterimol/B4: 4.23572  Sterimol/L: 17.044 
 
 Surface and Volume Properties
  Accessible surface: 495.411  Positive charged surface: 301.011  Negative charged surface: 194.4  Volume: 235.875
  Hydrophobic surface: 275.999  Hydrophilic surface: 219.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.