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KEYORGANICS-ZINC04107595

 MMsINC code: MMs02123838
Type: Neutral
Formula: C10H11NO3S
SMILES:   s1ccc(N2CC(C)(C)C2=O)c1C(O)=O
InChI:   InChI=1/C10H11NO3S/c1-10(2)5-11(9(10)14)6-3-4-15-7(6)8(12)13/h3-4H,5H2,1-2H3,(H,12,13)

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Potential Energy
Epot(MMFF94)=46.1989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.268 g/mol  logS: -1.69135  SlogP: 1.8191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100523  Sterimol/B1: 3.22654  Sterimol/B2: 3.60247  Sterimol/B3: 3.9166
  Sterimol/B4: 5.57567  Sterimol/L: 11.3537 
 
 Surface and Volume Properties
  Accessible surface: 406.652  Positive charged surface: 191.255  Negative charged surface: 189.779  Volume: 200.75
  Hydrophobic surface: 247.195  Hydrophilic surface: 159.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02123839
KEYORGANICS-ZINC04107595