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ASINEX-ZINC02031711

 MMsINC code: MMs00261054
Type: Ionized
Formula: C11H13N2O5S-
SMILES:   S(=O)(=O)(NC(CC(=O)N)C(=O)[O-])c1ccc(cc1)C
InChI:   InChI=1/C11H14N2O5S/c1-7-2-4-8(5-3-7)19(17,18)13-9(11(15)16)6-10(12)14/h2-5,9,13H,6H2,1H3,(H2,12,14)(H,15,16)/p-1/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=14.592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.3 g/mol  logS: -2.11355  SlogP: -1.73278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172706  Sterimol/B1: 3.45834  Sterimol/B2: 3.82814  Sterimol/B3: 4.52748
  Sterimol/B4: 5.50679  Sterimol/L: 12.9511 
 
 Surface and Volume Properties
  Accessible surface: 454.047  Positive charged surface: 217.897  Negative charged surface: 236.15  Volume: 239.5
  Hydrophobic surface: 232.635  Hydrophilic surface: 221.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00261053
ASINEX-ZINC02031711