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PUBCHEM-ZINC05456341

 MMsINC code: MMs03274848
Type: Neutral
Formula: C10H15NO2S
SMILES:   S1CC(NC1C1CCC=CC1)C(O)=O
InChI:   InChI=1/C10H15NO2S/c12-10(13)8-6-14-9(11-8)7-4-2-1-3-5-7/h1-2,7-9,11H,3-6H2,(H,12,13)/t7-,8-,9-/m1/s1

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Potential Energy
Epot(MMFF94)=33.7459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.301 g/mol  logS: -1.38482  SlogP: 1.4584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748895  Sterimol/B1: 2.50534  Sterimol/B2: 3.35677  Sterimol/B3: 3.7119
  Sterimol/B4: 4.90501  Sterimol/L: 13.105 
 
 Surface and Volume Properties
  Accessible surface: 409.167  Positive charged surface: 270.375  Negative charged surface: 138.792  Volume: 199.625
  Hydrophobic surface: 236.509  Hydrophilic surface: 172.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03274849
PUBCHEM-ZINC05456341