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MAYBRIDGE-ZINC00154981

 MMsINC code: MMs02142770
Type: Ionized
Formula: C11H13N2O5S-
SMILES:   s1cc(nc1NC(=O)CCC(=O)[O-])CC(OCC)=O
InChI:   InChI=1/C11H14N2O5S/c1-2-18-10(17)5-7-6-19-11(12-7)13-8(14)3-4-9(15)16/h6H,2-5H2,1H3,(H,15,16)(H,12,13,14)/p-1

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Potential Energy
Epot(MMFF94)=1.70268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.3 g/mol  logS: -2.0018  SlogP: -0.28273  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0259026  Sterimol/B1: 2.97203  Sterimol/B2: 3.08291  Sterimol/B3: 3.14195
  Sterimol/B4: 5.66048  Sterimol/L: 19.0923 
 
 Surface and Volume Properties
  Accessible surface: 528.324  Positive charged surface: 314.347  Negative charged surface: 213.977  Volume: 245.75
  Hydrophobic surface: 295.216  Hydrophilic surface: 233.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs02142769
MAYBRIDGE-ZINC00154981