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CHEMBRIDGE-ZINC02880702

 MMsINC code: MMs00733676
Type: Neutral
Formula: C11H16N2O3S
SMILES:   s1c(C(=O)NCCC)c(C)c(C(OC)=O)c1N
InChI:   InChI=1/C11H16N2O3S/c1-4-5-13-10(14)8-6(2)7(9(12)17-8)11(15)16-3/h4-5,12H2,1-3H3,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.2225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.326 g/mol  logS: -2.441  SlogP: 1.56512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240986  Sterimol/B1: 2.91108  Sterimol/B2: 3.33528  Sterimol/B3: 3.76278
  Sterimol/B4: 5.17351  Sterimol/L: 16.2767 
 
 Surface and Volume Properties
  Accessible surface: 487.2  Positive charged surface: 327.744  Negative charged surface: 159.456  Volume: 237.625
  Hydrophobic surface: 338.811  Hydrophilic surface: 148.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.