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PUBCHEM-ZINC06469160

 MMsINC code: MMs03750730
Type: Neutral
Formula: C12H22N2O4S
SMILES:   S(CCC(NC(=O)N1CC(OC(C1)C)C)C(O)=O)C
InChI:   InChI=1/C12H22N2O4S/c1-8-6-14(7-9(2)18-8)12(17)13-10(11(15)16)4-5-19-3/h8-10H,4-7H2,1-3H3,(H,13,17)(H,15,16)/t8-,9-,10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.7227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.384 g/mol  logS: -1.63373  SlogP: 1.0115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218871  Sterimol/B1: 2.41871  Sterimol/B2: 5.27564  Sterimol/B3: 6.2395
  Sterimol/B4: 6.24417  Sterimol/L: 12.1441 
 
 Surface and Volume Properties
  Accessible surface: 533.818  Positive charged surface: 353.496  Negative charged surface: 180.323  Volume: 272.125
  Hydrophobic surface: 329.711  Hydrophilic surface: 204.107
 
 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


MMs03750731
PUBCHEM-ZINC06469160