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ENAMINE-ZINC02455325

 MMsINC code: MMs01251223
Type: Neutral
Formula: C11H9NO4S
SMILES:   S1CC(=O)N(Cc2ccc(cc2)C(O)=O)C1=O
InChI:   InChI=1/C11H9NO4S/c13-9-6-17-11(16)12(9)5-7-1-3-8(4-2-7)10(14)15/h1-4H,5-6H2,(H,14,15)

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Potential Energy
Epot(MMFF94)=9.57069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.262 g/mol  logS: -2.97841  SlogP: 1.8466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116751  Sterimol/B1: 2.73049  Sterimol/B2: 3.37711  Sterimol/B3: 4.20693
  Sterimol/B4: 5.06511  Sterimol/L: 13.0107 
 
 Surface and Volume Properties
  Accessible surface: 418.37  Positive charged surface: 216.397  Negative charged surface: 201.974  Volume: 209.5
  Hydrophobic surface: 196.401  Hydrophilic surface: 221.969
 
 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


MMs01251224
ENAMINE-ZINC02455325