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PUBCHEM-ZINC00391112

 MMsINC code: MMs02671869
Type: Neutral
Formula: C7H13NO3S
SMILES:   SCC(NC(=O)C(C)C)C(O)=O
InChI:   InChI=1/C7H13NO3S/c1-4(2)6(9)8-5(3-12)7(10)11/h4-5,12H,3H2,1-2H3,(H,8,9)(H,10,11)/t5-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.0816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.251 g/mol  logS: -1.15831  SlogP: 0.1416  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0859039  Sterimol/B1: 2.51926  Sterimol/B2: 2.73498  Sterimol/B3: 3.08554
  Sterimol/B4: 6.37545  Sterimol/L: 11.2891 
 
 Surface and Volume Properties
  Accessible surface: 384.223  Positive charged surface: 249.377  Negative charged surface: 134.845  Volume: 174.125
  Hydrophobic surface: 194.235  Hydrophilic surface: 189.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02671870
PUBCHEM-ZINC00391112