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ENAMINE-ZINC03241303

 MMsINC code: MMs01324945
Type: Neutral
Formula: C17H10N3O3S-
SMILES:   s1c2c(nc1CN1N=C(c3c(cccc3)C1=O)C(=O)[O-])cccc2
InChI:   InChI=1/C17H11N3O3S/c21-16-11-6-2-1-5-10(11)15(17(22)23)19-20(16)9-14-18-12-7-3-4-8-13(12)24-14/h1-8H,9H2,(H,22,23)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.2018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.351 g/mol  logS: -4.62658  SlogP: 1.6727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117714  Sterimol/B1: 2.24563  Sterimol/B2: 3.69396  Sterimol/B3: 5.77766
  Sterimol/B4: 6.37094  Sterimol/L: 15.2519 
 
 Surface and Volume Properties
  Accessible surface: 546.118  Positive charged surface: 263.713  Negative charged surface: 282.406  Volume: 290.625
  Hydrophobic surface: 387.176  Hydrophilic surface: 158.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules


MMs01324946
ENAMINE-ZINC03241303