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PUBCHEM-ZINC05456341

 MMsINC code: MMs03274849
Type: Ionized
Formula: C10H14NO2S-
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)/p-1/t7-,8-,9-/m1/s1

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Potential Energy
Epot(MMFF94)=35.21 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.293 g/mol  logS: -1.64527  SlogP: 0.1237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104962  Sterimol/B1: 2.52248  Sterimol/B2: 3.33923  Sterimol/B3: 4.02475
  Sterimol/B4: 5.09305  Sterimol/L: 12.5207 
 
 Surface and Volume Properties
  Accessible surface: 401.021  Positive charged surface: 242.357  Negative charged surface: 158.665  Volume: 198.5
  Hydrophobic surface: 230.019  Hydrophilic surface: 171.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03274848
PUBCHEM-ZINC05456341