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NCID-ZINC01536869

 MMsINC code: MMs02218918
Type: Neutral
Formula: C9H12N2O4S
SMILES:   S1CC(N(C1)C(=O)C1NC(=O)CC1)C(O)=O
InChI:   InChI=1/C9H12N2O4S/c12-7-2-1-5(10-7)8(13)11-4-16-3-6(11)9(14)15/h5-6H,1-4H2,(H,10,12)(H,14,15)/t5-,6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.7134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.271 g/mol  logS: -0.90428  SlogP: -0.7489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15637  Sterimol/B1: 2.12495  Sterimol/B2: 4.07792  Sterimol/B3: 4.54227
  Sterimol/B4: 4.92232  Sterimol/L: 11.8514 
 
 Surface and Volume Properties
  Accessible surface: 409.077  Positive charged surface: 249.443  Negative charged surface: 159.634  Volume: 202.75
  Hydrophobic surface: 172.862  Hydrophilic surface: 236.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02218919
NCID-ZINC01536869