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ENAMINE-ZINC02391954

 MMsINC code: MMs01250651
Type: Neutral
Formula: C11H13NO4S
SMILES:   S(=O)(=O)(NCC(O)=O)c1cc2CCCc2cc1
InChI:   InChI=1/C11H13NO4S/c13-11(14)7-12-17(15,16)10-5-4-8-2-1-3-9(8)6-10/h4-6,12H,1-3,7H2,(H,13,14)

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Potential Energy
Epot(MMFF94)=19.2466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.294 g/mol  logS: -2.57972  SlogP: 0.53814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109821  Sterimol/B1: 2.68397  Sterimol/B2: 3.07917  Sterimol/B3: 4.55986
  Sterimol/B4: 6.04858  Sterimol/L: 12.8789 
 
 Surface and Volume Properties
  Accessible surface: 449.043  Positive charged surface: 262.01  Negative charged surface: 187.033  Volume: 218.125
  Hydrophobic surface: 260.776  Hydrophilic surface: 188.267
 
 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


MMs01250652
ENAMINE-ZINC02391954