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IBS-ZINC04812237

 MMsINC code: MMs01895783
Type: Ionized
Formula: C8H10NO2S-
SMILES:   s1c(ccc1CC)C(N)C(=O)[O-]
InChI:   InChI=1/C8H11NO2S/c1-2-5-3-4-6(12-5)7(9)8(10)11/h3-4,7H,2,9H2,1H3,(H,10,11)/p-1/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=40.8505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.239 g/mol  logS: -1.62792  SlogP: 0.15567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120464  Sterimol/B1: 3.02702  Sterimol/B2: 3.56328  Sterimol/B3: 3.86331
  Sterimol/B4: 4.81295  Sterimol/L: 11.3613 
 
 Surface and Volume Properties
  Accessible surface: 376.412  Positive charged surface: 205.797  Negative charged surface: 170.615  Volume: 168.625
  Hydrophobic surface: 217.755  Hydrophilic surface: 158.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs01895782
IBS-ZINC04812237