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PUBCHEM-ZINC06761770

 MMsINC code: MMs03855096
Type: Ionized
Formula: C9H16NO6S2-
SMILES:   S(SCC(NC(OC(C)(C)C)=O)C(=O)[O-])(=O)(=O)C
InChI:   InChI=1/C9H17NO6S2/c1-9(2,3)16-8(13)10-6(7(11)12)5-17-18(4,14)15/h6H,5H2,1-4H3,(H,10,13)(H,11,12)/p-1/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.29997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.36 g/mol  logS: -2.29282  SlogP: -0.6776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14205  Sterimol/B1: 2.21315  Sterimol/B2: 4.17989  Sterimol/B3: 5.3243
  Sterimol/B4: 6.21603  Sterimol/L: 12.8359 
 
 Surface and Volume Properties
  Accessible surface: 487.891  Positive charged surface: 256.969  Negative charged surface: 230.922  Volume: 248
  Hydrophobic surface: 235.18  Hydrophilic surface: 252.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs03855095
PUBCHEM-ZINC06761770