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NCID-ZINC01579036

 MMsINC code: MMs02236891
Type: Neutral
Formula: C7H11NO4S
SMILES:   S(C(NC(=O)C)(C(O)=O)C)C(=O)C
InChI:   InChI=1/C7H11NO4S/c1-4(9)8-7(3,6(11)12)13-5(2)10/h1-3H3,(H,8,9)(H,11,12)/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.6674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.234 g/mol  logS: -1.53603  SlogP: 0.203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219158  Sterimol/B1: 2.17834  Sterimol/B2: 3.39549  Sterimol/B3: 3.9676
  Sterimol/B4: 6.08266  Sterimol/L: 11.0074 
 
 Surface and Volume Properties
  Accessible surface: 379.365  Positive charged surface: 218.721  Negative charged surface: 160.644  Volume: 176.375
  Hydrophobic surface: 214.156  Hydrophilic surface: 165.209
 
 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


MMs02236892
NCID-ZINC01579036