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IBS-ZINC06669887

 MMsINC code: MMs01965256
Type: Neutral
Formula: C11H13N3O5S
SMILES:   S(=O)(=O)(NC(C(C)C)C(O)=O)c1c2nonc2ccc1
InChI:   InChI=1/C11H13N3O5S/c1-6(2)9(11(15)16)14-20(17,18)8-5-3-4-7-10(8)13-19-12-7/h3-6,9,14H,1-2H3,(H,15,16)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=62.5992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.307 g/mol  logS: -2.4041  SlogP: 0.6103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135596  Sterimol/B1: 2.21251  Sterimol/B2: 4.19043  Sterimol/B3: 5.34665
  Sterimol/B4: 5.41219  Sterimol/L: 12.4568 
 
 Surface and Volume Properties
  Accessible surface: 441.663  Positive charged surface: 233.809  Negative charged surface: 207.854  Volume: 240.75
  Hydrophobic surface: 213.643  Hydrophilic surface: 228.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs01965257
IBS-ZINC06669887