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PUBCHEM-ZINC03787136

 MMsINC code: MMs03076178
Type: Neutral
Formula: C12H18N2O4S
SMILES:   S1C(CO)C(O)CC1N1C=C(CCC)C(=O)NC1=O
InChI:   InChI=1/C12H18N2O4S/c1-2-3-7-5-14(12(18)13-11(7)17)10-4-8(16)9(6-15)19-10/h5,8-10,15-16H,2-4,6H2,1H3,(H,13,17,18)/t8-,9+,10+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.8543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.352 g/mol  logS: -2.17259  SlogP: 0.407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0998279  Sterimol/B1: 2.80625  Sterimol/B2: 3.25362  Sterimol/B3: 4.52647
  Sterimol/B4: 5.10244  Sterimol/L: 15.0532 
 
 Surface and Volume Properties
  Accessible surface: 493.354  Positive charged surface: 343.453  Negative charged surface: 149.901  Volume: 253.875
  Hydrophobic surface: 261.876  Hydrophilic surface: 231.478
 
 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.