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MAYBRIDGE-ZINC00154982

 MMsINC code: MMs02142772
Type: Ionized
Formula: C12H15N2O5S-
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)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.02044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.327 g/mol  logS: -2.20357  SlogP: 0.10737  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.022814  Sterimol/B1: 2.37404  Sterimol/B2: 3.08666  Sterimol/B3: 3.10142
  Sterimol/B4: 5.80279  Sterimol/L: 20.098 
 
 Surface and Volume Properties
  Accessible surface: 564.063  Positive charged surface: 341.632  Negative charged surface: 222.431  Volume: 262.25
  Hydrophobic surface: 325.347  Hydrophilic surface: 238.716
 
 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:


MMs02142771
MAYBRIDGE-ZINC00154982