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ENAMINE-ZINC03275679

 MMsINC code: MMs01345114
Type: Neutral
Formula: C11H9N4O3S-
SMILES:   S1\C(\NC(=O)C1CC(=O)[O-])=N/N=C/c1ncccc1
InChI:   InChI=1/C11H10N4O3S/c16-9(17)5-8-10(18)14-11(19-8)15-13-6-7-3-1-2-4-12-7/h1-4,6,8H,5H2,(H,16,17)(H,14,15,18)/p-1/b13-6+/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.6851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.284 g/mol  logS: -2.482  SlogP: -0.8569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287826  Sterimol/B1: 2.8814  Sterimol/B2: 3.35642  Sterimol/B3: 4.23178
  Sterimol/B4: 4.86691  Sterimol/L: 14.7194 
 
 Surface and Volume Properties
  Accessible surface: 492.574  Positive charged surface: 267.674  Negative charged surface: 224.9  Volume: 235.5
  Hydrophobic surface: 226.771  Hydrophilic surface: 265.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  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


MMs01345115
ENAMINE-ZINC03275679