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OAKWOOD-ZINC02391906

 MMsINC code: MMs02543699
Type: Neutral
Formula: C13H14N2O4S
SMILES:   s1c2cc(ccc2nc1NC(OC(C)(C)C)=O)C(O)=O
InChI:   InChI=1/C13H14N2O4S/c1-13(2,3)19-12(18)15-11-14-8-5-4-7(10(16)17)6-9(8)20-11/h4-6H,1-3H3,(H,16,17)(H,14,15,18)

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Potential Energy
Epot(MMFF94)=39.8286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.331 g/mol  logS: -3.90167  SlogP: 3.3415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313096  Sterimol/B1: 2.37488  Sterimol/B2: 2.75468  Sterimol/B3: 4.87435
  Sterimol/B4: 5.60065  Sterimol/L: 17.1638 
 
 Surface and Volume Properties
  Accessible surface: 519.016  Positive charged surface: 301.117  Negative charged surface: 217.899  Volume: 259.5
  Hydrophobic surface: 293.423  Hydrophilic surface: 225.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02543700
OAKWOOD-ZINC02391906