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ENAMINE-ZINC04204354

 MMsINC code: MMs01533329
Type: Ionized
Formula: C12H14NO4S-
SMILES:   S(=O)(=O)(NCC(=O)[O-])c1cc2CCCCc2cc1
InChI:   InChI=1/C12H15NO4S/c14-12(15)8-13-18(16,17)11-6-5-9-3-1-2-4-10(9)7-11/h5-7,13H,1-4,8H2,(H,14,15)/p-1

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Potential Energy
Epot(MMFF94)=20.1586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.313 g/mol  logS: -3.35539  SlogP: -0.40646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181834  Sterimol/B1: 2.84911  Sterimol/B2: 3.67087  Sterimol/B3: 5.47759
  Sterimol/B4: 5.68454  Sterimol/L: 12.111 
 
 Surface and Volume Properties
  Accessible surface: 448.025  Positive charged surface: 254.018  Negative charged surface: 194.007  Volume: 233.75
  Hydrophobic surface: 286.057  Hydrophilic surface: 161.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs01533328
ENAMINE-ZINC04204354