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ENAMINE-ZINC06509480

 MMsINC code: MMs01665866
Type: Tautomer
Formula: C15H21NO3S
SMILES:   S(C(C(O)=O)C)CC(=O)NC(CCc1ccccc1)C
InChI:   InChI=1/C15H21NO3S/c1-11(8-9-13-6-4-3-5-7-13)16-14(17)10-20-12(2)15(18)19/h3-7,11-12H,8-10H2,1-2H3,(H,16,17)(H,18,19)/t11-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.4481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.403 g/mol  logS: -3.43639  SlogP: 2.33017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462531  Sterimol/B1: 2.13867  Sterimol/B2: 2.55536  Sterimol/B3: 4.09249
  Sterimol/B4: 7.66272  Sterimol/L: 18.4408 
 
 Surface and Volume Properties
  Accessible surface: 575.725  Positive charged surface: 349.559  Negative charged surface: 226.166  Volume: 291.25
  Hydrophobic surface: 381.987  Hydrophilic surface: 193.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs01665865
ENAMINE-ZINC06509480