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MAYBRIDGE-ZINC03053199

 MMsINC code: MMs02160035
Type: Neutral
Formula: C7H13NO3S
SMILES:   S(C(C)C)CC(=O)NCC(O)=O
InChI:   InChI=1/C7H13NO3S/c1-5(2)12-4-6(9)8-3-7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.9602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.251 g/mol  logS: -1.40525  SlogP: 0.3288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363112  Sterimol/B1: 2.0865  Sterimol/B2: 2.53198  Sterimol/B3: 3.39582
  Sterimol/B4: 4.65695  Sterimol/L: 14.6105 
 
 Surface and Volume Properties
  Accessible surface: 409.338  Positive charged surface: 264.325  Negative charged surface: 145.013  Volume: 176.375
  Hydrophobic surface: 179.868  Hydrophilic surface: 229.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02160036
MAYBRIDGE-ZINC03053199