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NCID-ZINC05167418

 MMsINC code: MMs02445632
Type: Neutral
Formula: C12H21NO4S
SMILES:   S(CC(NC(=O)C)C(OC)=O)C1CCCCC1O
InChI:   InChI=1/C12H21NO4S/c1-8(14)13-9(12(16)17-2)7-18-11-6-4-3-5-10(11)15/h9-11,15H,3-7H2,1-2H3,(H,13,14)/t9-,10+,11+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.369 g/mol  logS: -1.9239  SlogP: 0.7008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138551  Sterimol/B1: 1.969  Sterimol/B2: 3.96699  Sterimol/B3: 4.59762
  Sterimol/B4: 8.53231  Sterimol/L: 14.0414 
 
 Surface and Volume Properties
  Accessible surface: 513.185  Positive charged surface: 387.009  Negative charged surface: 126.176  Volume: 259
  Hydrophobic surface: 383.3  Hydrophilic surface: 129.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.