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ASINEX-ZINC06681472

 MMsINC code: MMs00444937
Type: Neutral
Formula: C10H14N2O5S2
SMILES:   s1cc(S(=O)(=O)NC(C(C)C)C(O)=O)cc1C(=O)N
InChI:   InChI=1/C10H14N2O5S2/c1-5(2)8(10(14)15)12-19(16,17)6-3-7(9(11)13)18-4-6/h3-5,8,12H,1-2H3,(H2,11,13)(H,14,15)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=19.8874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.363 g/mol  logS: -2.00824  SlogP: 0.2345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101765  Sterimol/B1: 3.43805  Sterimol/B2: 3.49397  Sterimol/B3: 3.96051
  Sterimol/B4: 6.06618  Sterimol/L: 14.1713 
 
 Surface and Volume Properties
  Accessible surface: 478.363  Positive charged surface: 246.84  Negative charged surface: 231.523  Volume: 246.625
  Hydrophobic surface: 192.748  Hydrophilic surface: 285.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00444938
ASINEX-ZINC06681472