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MAYBRIDGE-ZINC00154982

 MMsINC code: MMs02142771
Type: Neutral
Formula: C12H16N2O5S
SMILES:   s1cc(nc1NC(=O)CCCC(O)=O)CC(OCC)=O
InChI:   InChI=1/C12H16N2O5S/c1-2-19-11(18)6-8-7-20-12(13-8)14-9(15)4-3-5-10(16)17/h7H,2-6H2,1H3,(H,16,17)(H,13,14,15)

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Potential Energy
Epot(MMFF94)=25.1752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.335 g/mol  logS: -1.94312  SlogP: 1.44207  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0188039  Sterimol/B1: 2.42488  Sterimol/B2: 2.84188  Sterimol/B3: 3.27583
  Sterimol/B4: 6.52925  Sterimol/L: 19.8441 
 
 Surface and Volume Properties
  Accessible surface: 559.541  Positive charged surface: 370.704  Negative charged surface: 188.837  Volume: 261.875
  Hydrophobic surface: 332.972  Hydrophilic surface: 226.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02142772
MAYBRIDGE-ZINC00154982