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PUBCHEM-ZINC06035954

 MMsINC code: MMs03505694
Type: Neutral
Formula: C6H11NO4S
SMILES:   S(C(C(O)=O)C)CC(N)C(O)=O
InChI:   InChI=1/C6H11NO4S/c1-3(5(8)9)12-2-4(7)6(10)11/h3-4H,2,7H2,1H3,(H,8,9)(H,10,11)/t3-,4+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.2692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.223 g/mol  logS: -0.59267  SlogP: -0.3954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125521  Sterimol/B1: 2.00805  Sterimol/B2: 2.5123  Sterimol/B3: 4.30941
  Sterimol/B4: 4.34997  Sterimol/L: 12.2998 
 
 Surface and Volume Properties
  Accessible surface: 374.365  Positive charged surface: 225.503  Negative charged surface: 148.861  Volume: 164.375
  Hydrophobic surface: 99.1542  Hydrophilic surface: 275.2108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03505695
PUBCHEM-ZINC06035954