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PUBCHEM-ZINC06186192

 MMsINC code: MMs03587291
Type: Neutral
Formula: C7H11NO4S
SMILES:   S(C(=O)C)CC(NC(=O)C)C(O)=O
InChI:   InChI=1/C7H11NO4S/c1-4(9)8-6(7(11)12)3-13-5(2)10/h6H,3H2,1-2H3,(H,8,9)(H,11,12)/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.5865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.234 g/mol  logS: -1.15286  SlogP: -0.1446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672863  Sterimol/B1: 2.27799  Sterimol/B2: 2.53924  Sterimol/B3: 3.36118
  Sterimol/B4: 7.51803  Sterimol/L: 11.8773 
 
 Surface and Volume Properties
  Accessible surface: 403.988  Positive charged surface: 228.793  Negative charged surface: 175.195  Volume: 177.875
  Hydrophobic surface: 208.577  Hydrophilic surface: 195.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03587292
PUBCHEM-ZINC06186192