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PUBCHEM-ZINC05950588

 MMsINC code: MMs03457223
Type: Neutral
Formula: C13H20N2O4S
SMILES:   S1C(CO)C(O)CC1N1C=C(C(C)(C)C)C(=O)NC1=O
InChI:   InChI=1/C13H20N2O4S/c1-13(2,3)7-5-15(12(19)14-11(7)18)10-4-8(17)9(6-16)20-10/h5,8-10,16-17H,4,6H2,1-3H3,(H,14,18,19)/t8-,9+,10+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.2062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.379 g/mol  logS: -2.68781  SlogP: 0.653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105696  Sterimol/B1: 2.11096  Sterimol/B2: 3.05789  Sterimol/B3: 4.51761
  Sterimol/B4: 5.8766  Sterimol/L: 14.3322 
 
 Surface and Volume Properties
  Accessible surface: 503.489  Positive charged surface: 346.128  Negative charged surface: 157.361  Volume: 271.5
  Hydrophobic surface: 253.311  Hydrophilic surface: 250.178
 
 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.