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ENAMINE-ZINC02522949

 MMsINC code: MMs01251558
Type: Neutral
Formula: C13H15NO5S
SMILES:   s1c2c(CCCC2)c(C(OCC)=O)c1NC(=O)C(O)=O
InChI:   InChI=1/C13H15NO5S/c1-2-19-13(18)9-7-5-3-4-6-8(7)20-11(9)14-10(15)12(16)17/h2-6H2,1H3,(H,14,15)(H,16,17)

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Potential Energy
Epot(MMFF94)=66.3426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.331 g/mol  logS: -3.34557  SlogP: 1.82664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670711  Sterimol/B1: 2.16202  Sterimol/B2: 2.398  Sterimol/B3: 4.56462
  Sterimol/B4: 9.79319  Sterimol/L: 13.6596 
 
 Surface and Volume Properties
  Accessible surface: 518.678  Positive charged surface: 329.627  Negative charged surface: 189.05  Volume: 257
  Hydrophobic surface: 318.984  Hydrophilic surface: 199.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01251559
ENAMINE-ZINC02522949