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NCID-ZINC01623387

 MMsINC code: MMs02270730
Type: Neutral
Formula: C3H9NO4S
SMILES:   S(OC(CN)C)(O)(=O)=O
InChI:   InChI=1/C3H9NO4S/c1-3(2-4)8-9(5,6)7/h3H,2,4H2,1H3,(H,5,6,7)/t3-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-5.44047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.174 g/mol  logS: 0.11578  SlogP: -1.4127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129473  Sterimol/B1: 2.12695  Sterimol/B2: 2.68928  Sterimol/B3: 3.20381
  Sterimol/B4: 5.58301  Sterimol/L: 9.30941 
 
 Surface and Volume Properties
  Accessible surface: 307.101  Positive charged surface: 183.5  Negative charged surface: 123.601  Volume: 119
  Hydrophobic surface: 99.7662  Hydrophilic surface: 207.3348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: no related molecules available.