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ENAMINE-ZINC02654587

 MMsINC code: MMs01277863
Type: Neutral
Formula: C10H9FO3S
SMILES:   S(CC(O)=O)c1ccc(cc1F)C(=O)C
InChI:   InChI=1/C10H9FO3S/c1-6(12)7-2-3-9(8(11)4-7)15-5-10(13)14/h2-4H,5H2,1H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.5543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.243 g/mol  logS: -3.00937  SlogP: 2.205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0109526  Sterimol/B1: 2.37522  Sterimol/B2: 2.37745  Sterimol/B3: 3.87968
  Sterimol/B4: 4.33123  Sterimol/L: 14.8241 
 
 Surface and Volume Properties
  Accessible surface: 409.24  Positive charged surface: 202.566  Negative charged surface: 206.674  Volume: 192.125
  Hydrophobic surface: 237.681  Hydrophilic surface: 171.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01277864
ENAMINE-ZINC02654587