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VITASM-ZINC02499698

 MMsINC code: MMs03951062
Type: Neutral
Formula: C14H19NO3S
SMILES:   S1CC(NC1c1ccc(OCCCC)cc1)C(O)=O
InChI:   InChI=1/C14H19NO3S/c1-2-3-8-18-11-6-4-10(5-7-11)13-15-12(9-19-13)14(16)17/h4-7,12-13,15H,2-3,8-9H2,1H3,(H,16,17)/t12-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.7147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.376 g/mol  logS: -3.23725  SlogP: 2.7492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296076  Sterimol/B1: 2.99729  Sterimol/B2: 3.44227  Sterimol/B3: 3.71712
  Sterimol/B4: 5.736  Sterimol/L: 17.4945 
 
 Surface and Volume Properties
  Accessible surface: 542.924  Positive charged surface: 354.663  Negative charged surface: 188.261  Volume: 270.625
  Hydrophobic surface: 365.02  Hydrophilic surface: 177.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules


MMs03951063
VITASM-ZINC02499698