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PUBCHEM-ZINC05167322

 MMsINC code: MMs03219559
Type: Neutral
Formula: C8H12ClNO3S
SMILES:   ClC(CSCC(NC(=O)C)C(O)=O)=C
InChI:   InChI=1/C8H12ClNO3S/c1-5(9)3-14-4-7(8(12)13)10-6(2)11/h7H,1,3-4H2,2H3,(H,10,11)(H,12,13)/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.0303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.707 g/mol  logS: -2.08525  SlogP: 1.1703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816287  Sterimol/B1: 2.10953  Sterimol/B2: 2.86387  Sterimol/B3: 4.18291
  Sterimol/B4: 7.67024  Sterimol/L: 11.9715 
 
 Surface and Volume Properties
  Accessible surface: 450.969  Positive charged surface: 233.401  Negative charged surface: 217.568  Volume: 207.125
  Hydrophobic surface: 258.436  Hydrophilic surface: 192.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03219560
PUBCHEM-ZINC05167322