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PUBCHEM-ZINC00420795

 MMsINC code: MMs02680691
Type: Neutral
Formula: C10H17NO3S
SMILES:   S(CC(=O)NC1CCCCC1)CC(O)=O
InChI:   InChI=1/C10H17NO3S/c12-9(6-15-7-10(13)14)11-8-4-2-1-3-5-8/h8H,1-7H2,(H,11,12)(H,13,14)

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Potential Energy
Epot(MMFF94)=30.4802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.316 g/mol  logS: -2.22197  SlogP: 1.2531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408695  Sterimol/B1: 2.91641  Sterimol/B2: 3.37168  Sterimol/B3: 3.46773
  Sterimol/B4: 4.00277  Sterimol/L: 16.3814 
 
 Surface and Volume Properties
  Accessible surface: 467.124  Positive charged surface: 328.908  Negative charged surface: 138.216  Volume: 217
  Hydrophobic surface: 291.904  Hydrophilic surface: 175.22
 
 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


MMs02680692
PUBCHEM-ZINC00420795