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CHEMDIV-ZINC06750949

 MMsINC code: MMs01013782
Type: Neutral
Formula: C12H12N2O3S
SMILES:   s1c2cc(ccc2nc1N1CCOCC1)C(O)=O
InChI:   InChI=1/C12H12N2O3S/c15-11(16)8-1-2-9-10(7-8)18-12(13-9)14-3-5-17-6-4-14/h1-2,7H,3-6H2,(H,15,16)

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Potential Energy
Epot(MMFF94)=92.4577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.305 g/mol  logS: -2.86002  SlogP: 1.8311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232637  Sterimol/B1: 2.75637  Sterimol/B2: 2.88285  Sterimol/B3: 3.07629
  Sterimol/B4: 5.01021  Sterimol/L: 15.1214 
 
 Surface and Volume Properties
  Accessible surface: 455.684  Positive charged surface: 301.346  Negative charged surface: 154.338  Volume: 229.375
  Hydrophobic surface: 314.12  Hydrophilic surface: 141.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01013783
CHEMDIV-ZINC06750949