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MMsINC code: MMs00841822

Type: Ionized
Formula: C₁₂H₉N₂O₂S-

SMILES:

S(Cc1cccnc1)c1ncccc1C(=O)[O-]

InChI:

InChI=1/C12H10N2O2S/c15-12(16)10-4-2-6-14-11(10)17-8-9-3-1-5-13-7-9/h1-7H,8H2,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0375 kcal/mol

Physical Properties
Molecular Weight: 245.282 g/mol	logS: -2.19901	SlogP: 1.3988	Reactive groups: 0

Topological Properties
Globularity: 0.0223832	Sterimol/B1: 2.45284	Sterimol/B2: 3.584	Sterimol/B3: 3.81471
Sterimol/B4: 5.07918	Sterimol/L: 14.3557

Surface and Volume Properties
Accessible surface: 441.275	Positive charged surface: 253.477	Negative charged surface: 187.798	Volume: 221.5
Hydrophobic surface: 303.61	Hydrophilic surface: 137.665

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs00841821
CHEMDIV-ZINC00215843