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NCID-ZINC01707338

 MMsINC code: MMs02335581
Type: Neutral
Formula: C11H19NO4S
SMILES:   S1C(C)(C)C(NC1(CC(OCC)=O)C)C(O)=O
InChI:   InChI=1/C11H19NO4S/c1-5-16-7(13)6-11(4)12-8(9(14)15)10(2,3)17-11/h8,12H,5-6H2,1-4H3,(H,14,15)/t8-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.342 g/mol  logS: -2.14893  SlogP: 1.224  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.118741  Sterimol/B1: 3.1749  Sterimol/B2: 3.28144  Sterimol/B3: 4.27661
  Sterimol/B4: 5.27561  Sterimol/L: 14.5064 
 
 Surface and Volume Properties
  Accessible surface: 471.398  Positive charged surface: 311.393  Negative charged surface: 160.004  Volume: 243.125
  Hydrophobic surface: 261.764  Hydrophilic surface: 209.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02335582
NCID-ZINC01707338