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PUBCHEM-ZINC06352196

 MMsINC code: MMs03681799
Type: Ionized
Formula: C12H21N2O6S-
SMILES:   SCC(NC(=O)CCNC(=O)C(O)C(CO)(C)C)C(=O)[O-]
InChI:   InChI=1/C12H22N2O6S/c1-12(2,6-15)9(17)10(18)13-4-3-8(16)14-7(5-21)11(19)20/h7,9,15,17,21H,3-6H2,1-2H3,(H,13,18)(H,14,16)(H,19,20)/p-1/t7-,9+/m1/s1

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Potential Energy
Epot(MMFF94)=39.2978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.374 g/mol  logS: -1.26258  SlogP: -2.9634  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0498878  Sterimol/B1: 2.82359  Sterimol/B2: 3.36881  Sterimol/B3: 3.7191
  Sterimol/B4: 6.09749  Sterimol/L: 16.7262 
 
 Surface and Volume Properties
  Accessible surface: 556.448  Positive charged surface: 325.302  Negative charged surface: 231.146  Volume: 288.75
  Hydrophobic surface: 244.94  Hydrophilic surface: 311.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03681798
PUBCHEM-ZINC06352196