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AURORAFEINCHEMIE-ZINC02425769

 MMsINC code: MMs00453388
Type: Neutral
Formula: C14H20N2O3S
SMILES:   S(CCC(NC(=O)NCc1ccc(cc1)C)C(O)=O)C
InChI:   InChI=1/C14H20N2O3S/c1-10-3-5-11(6-4-10)9-15-14(19)16-12(13(17)18)7-8-20-2/h3-6,12H,7-9H2,1-2H3,(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)=12.9932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.391 g/mol  logS: -3.03564  SlogP: 2.26692  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0513718  Sterimol/B1: 2.45416  Sterimol/B2: 4.56604  Sterimol/B3: 4.76677
  Sterimol/B4: 6.71707  Sterimol/L: 16.2407 
 
 Surface and Volume Properties
  Accessible surface: 585.728  Positive charged surface: 354.289  Negative charged surface: 231.439  Volume: 286.75
  Hydrophobic surface: 397.624  Hydrophilic surface: 188.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs00453389
AURORAFEINCHEMIE-ZINC02425769