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ASINEX-ZINC02478028

 MMsINC code: MMs00272579
Type: Neutral
Formula: C11H14N2O4S
SMILES:   S(CCC(NC(=O)c1cc([O-])c[nH+]c1)C(O)=O)C
InChI:   InChI=1/C11H14N2O4S/c1-18-3-2-9(11(16)17)13-10(15)7-4-8(14)6-12-5-7/h4-6,9,14H,2-3H2,1H3,(H,13,15)(H,16,17)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=38.6465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.309 g/mol  logS: -1.33647  SlogP: 0.5806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102411  Sterimol/B1: 2.07668  Sterimol/B2: 3.10107  Sterimol/B3: 4.73824
  Sterimol/B4: 8.94679  Sterimol/L: 13.438 
 
 Surface and Volume Properties
  Accessible surface: 495.857  Positive charged surface: 294.583  Negative charged surface: 201.274  Volume: 239.375
  Hydrophobic surface: 228.099  Hydrophilic surface: 267.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 1  Basic groups: 1
  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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Ions/Tautomers related molecules


MMs00272580
ASINEX-ZINC02478028