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NCID-ZINC01686507

 MMsINC code: MMs02319404
Type: Neutral
Formula: C12H16N2O4S
SMILES:   S(=O)(=O)(N)c1ccc(NC2(CCCC2)C(O)=O)cc1
InChI:   InChI=1/C12H16N2O4S/c13-19(17,18)10-5-3-9(4-6-10)14-12(11(15)16)7-1-2-8-12/h3-6,14H,1-2,7-8H2,(H,15,16)(H2,13,17,18)

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Potential Energy
Epot(MMFF94)=50.1031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.336 g/mol  logS: -2.35971  SlogP: 1.1433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139078  Sterimol/B1: 2.25002  Sterimol/B2: 2.66022  Sterimol/B3: 4.89087
  Sterimol/B4: 5.8099  Sterimol/L: 14.0731 
 
 Surface and Volume Properties
  Accessible surface: 474.269  Positive charged surface: 280.509  Negative charged surface: 193.76  Volume: 244.25
  Hydrophobic surface: 258.064  Hydrophilic surface: 216.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02319405
NCID-ZINC01686507