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PUBCHEM-ZINC06363377

 MMsINC code: MMs03687589
Type: Neutral
Formula: C7H12N2O4S
SMILES:   S(CC(NC(=O)C)C(O)=O)C(=O)NC
InChI:   InChI=1/C7H12N2O4S/c1-4(10)9-5(6(11)12)3-14-7(13)8-2/h5H,3H2,1-2H3,(H,8,13)(H,9,10)(H,11,12)/t5-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.97522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.249 g/mol  logS: -0.98672  SlogP: -0.3517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490936  Sterimol/B1: 2.35622  Sterimol/B2: 2.5651  Sterimol/B3: 3.34865
  Sterimol/B4: 7.54259  Sterimol/L: 13.3648 
 
 Surface and Volume Properties
  Accessible surface: 430.508  Positive charged surface: 281.009  Negative charged surface: 149.499  Volume: 191.25
  Hydrophobic surface: 210.93  Hydrophilic surface: 219.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03687590
PUBCHEM-ZINC06363377