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COMGENEX-ZINC04977078

 MMsINC code: MMs01172037
Type: Tautomer
Formula: C11H19NO3S
SMILES:   S1CC(N(C(=O)CC)C1CC(C)C)C(O)=O
InChI:   InChI=1/C11H19NO3S/c1-4-9(13)12-8(11(14)15)6-16-10(12)5-7(2)3/h7-8,10H,4-6H2,1-3H3,(H,14,15)/t8-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.343 g/mol  logS: -2.44296  SlogP: 1.7972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14545  Sterimol/B1: 1.969  Sterimol/B2: 3.03978  Sterimol/B3: 3.98369
  Sterimol/B4: 7.82139  Sterimol/L: 11.8398 
 
 Surface and Volume Properties
  Accessible surface: 453.118  Positive charged surface: 304.632  Negative charged surface: 148.485  Volume: 234.125
  Hydrophobic surface: 266.468  Hydrophilic surface: 186.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs01172036
COMGENEX-ZINC04977078