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ENAMINE-ZINC03394252

 MMsINC code: MMs01415709
Type: Neutral
Formula: C15H21NO4S
SMILES:   S(=O)(=O)(NCCC(O)=O)c1ccc(cc1)C1CCCCC1
InChI:   InChI=1/C15H21NO4S/c17-15(18)10-11-16-21(19,20)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h6-9,12,16H,1-5,10-11H2,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.69665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.402 g/mol  logS: -4.0486  SlogP: 2.4873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689509  Sterimol/B1: 2.35176  Sterimol/B2: 3.674  Sterimol/B3: 4.81752
  Sterimol/B4: 6.84994  Sterimol/L: 15.7067 
 
 Surface and Volume Properties
  Accessible surface: 543.883  Positive charged surface: 346.864  Negative charged surface: 197.019  Volume: 288.75
  Hydrophobic surface: 362.255  Hydrophilic surface: 181.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01415710
ENAMINE-ZINC03394252