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ASINEX-ZINC00267491

 MMsINC code: MMs00103537
Type: Neutral
Formula: C9H12N2O4S
SMILES:   S(=O)(=O)(NC(C(O)=O)C)c1ccc(N)cc1
InChI:   InChI=1/C9H12N2O4S/c1-6(9(12)13)11-16(14,15)8-4-2-7(10)3-5-8/h2-6,11H,10H2,1H3,(H,12,13)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=22.2878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.271 g/mol  logS: -1.26679  SlogP: 0.0202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125615  Sterimol/B1: 2.5136  Sterimol/B2: 2.52067  Sterimol/B3: 4.85014
  Sterimol/B4: 6.10836  Sterimol/L: 12.8985 
 
 Surface and Volume Properties
  Accessible surface: 418.445  Positive charged surface: 232.134  Negative charged surface: 186.312  Volume: 203.625
  Hydrophobic surface: 167.248  Hydrophilic surface: 251.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00103538
ASINEX-ZINC00267491