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PUBCHEM-ZINC03787120

 MMsINC code: MMs03076172
Type: Neutral
Formula: C11H16N2O4S
SMILES:   S1C(CO)C(O)CC1N1C=C(CC)C(=O)NC1=O
InChI:   InChI=1/C11H16N2O4S/c1-2-6-4-13(11(17)12-10(6)16)9-3-7(15)8(5-14)18-9/h4,7-9,14-15H,2-3,5H2,1H3,(H,12,16,17)/t7-,8+,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.0145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.325 g/mol  logS: -1.65737  SlogP: 0.0169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120071  Sterimol/B1: 2.64078  Sterimol/B2: 3.5635  Sterimol/B3: 4.04796
  Sterimol/B4: 4.87489  Sterimol/L: 14.0258 
 
 Surface and Volume Properties
  Accessible surface: 464.754  Positive charged surface: 318.088  Negative charged surface: 146.666  Volume: 237.875
  Hydrophobic surface: 233.931  Hydrophilic surface: 230.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.