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AURORAFEINCHEMIE-ZINC02448771

 MMsINC code: MMs00453568
Type: Neutral
Formula: C14H20N2O4S
SMILES:   S(CCC(NC(=O)Nc1ccc(OCC)cc1)C(O)=O)C
InChI:   InChI=1/C14H20N2O4S/c1-3-20-11-6-4-10(5-7-11)15-14(19)16-12(13(17)18)8-9-21-2/h4-7,12H,3,8-9H2,1-2H3,(H,17,18)(H2,15,16,19)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.3698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.39 g/mol  logS: -2.99527  SlogP: 2.4131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309033  Sterimol/B1: 2.5638  Sterimol/B2: 3.70751  Sterimol/B3: 4.73625
  Sterimol/B4: 6.33829  Sterimol/L: 18.1604 
 
 Surface and Volume Properties
  Accessible surface: 596.832  Positive charged surface: 377.751  Negative charged surface: 219.082  Volume: 292.5
  Hydrophobic surface: 386.144  Hydrophilic surface: 210.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00453569
AURORAFEINCHEMIE-ZINC02448771