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PUBCHEM-ZINC06858554

 MMsINC code: MMs03878136
Type: Neutral
Formula: C8H13NO3S
SMILES:   SC(C(=O)N1CCCC1C(O)=O)C
InChI:   InChI=1/C8H13NO3S/c1-5(13)7(10)9-4-2-3-6(9)8(11)12/h5-6,13H,2-4H2,1H3,(H,11,12)/t5-,6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.7703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.262 g/mol  logS: -1.52101  SlogP: 0.3803  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.159356  Sterimol/B1: 2.18693  Sterimol/B2: 4.13591  Sterimol/B3: 4.47229
  Sterimol/B4: 4.78029  Sterimol/L: 10.8182 
 
 Surface and Volume Properties
  Accessible surface: 387.059  Positive charged surface: 243.103  Negative charged surface: 143.957  Volume: 183.25
  Hydrophobic surface: 213.528  Hydrophilic surface: 173.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03878137
PUBCHEM-ZINC06858554