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NCID-ZINC01701150

 MMsINC code: MMs02330726
Type: Neutral
Formula: C7H13NO4S
SMILES:   S(CCC(O)=O)C(=O)NCCOC
InChI:   InChI=1/C7H13NO4S/c1-12-4-3-8-7(11)13-5-2-6(9)10/h2-5H2,1H3,(H,8,11)(H,9,10)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-9.18625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.25 g/mol  logS: -0.83135  SlogP: 0.5503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243888  Sterimol/B1: 2.19828  Sterimol/B2: 2.29763  Sterimol/B3: 3.19555
  Sterimol/B4: 4.60635  Sterimol/L: 16.0076 
 
 Surface and Volume Properties
  Accessible surface: 437.093  Positive charged surface: 314.515  Negative charged surface: 122.579  Volume: 187.375
  Hydrophobic surface: 243.62  Hydrophilic surface: 193.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02330727
NCID-ZINC01701150