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NCID-ZINC01708207

 MMsINC code: MMs02336111
Type: Neutral
Formula: C7H14N2O4S
SMILES:   S(CC(N)C(O)=O)CCC(N)C(O)=O
InChI:   InChI=1/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.7218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.265 g/mol  logS: -0.15859  SlogP: -1.0665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04196  Sterimol/B1: 2.70936  Sterimol/B2: 3.26516  Sterimol/B3: 3.39422
  Sterimol/B4: 4.10357  Sterimol/L: 14.0405 
 
 Surface and Volume Properties
  Accessible surface: 440.727  Positive charged surface: 293.637  Negative charged surface: 147.089  Volume: 193.625
  Hydrophobic surface: 121.269  Hydrophilic surface: 319.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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: no related molecules available.