MMsINC Database Search


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MMsINC code: MMs00915192

Type: Ionized
Formula: C₁₄H₉N₂O₂S-

SMILES:

s1c2cc(ccc2nc1-c1ccc(N)cc1)C(=O)[O-]

InChI:

InChI=1/C14H10N2O2S/c15-10-4-1-8(2-5-10)13-16-11-6-3-9(14(17)18)7-12(11)19-13/h1-7H,15H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9961 kcal/mol

Physical Properties
Molecular Weight: 269.304 g/mol	logS: -4.70638	SlogP: 1.909	Reactive groups: 0

Topological Properties
Globularity: 1.14919e-05	Sterimol/B1: 2.18461	Sterimol/B2: 2.18539	Sterimol/B3: 3.06652
Sterimol/B4: 4.86839	Sterimol/L: 16.5541

Surface and Volume Properties
Accessible surface: 471.969	Positive charged surface: 228.143	Negative charged surface: 243.826	Volume: 238.875
Hydrophobic surface: 293.36	Hydrophilic surface: 178.609

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00915191
CHEMDIV-ZINC03656652