MMsINC Database Search


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MMsINC code: MMs00469060

Type: Ionized
Formula: C₁₂H₇N₂O₂S-

SMILES:

s1cccc1-c1[nH]c2c(n1)cc(cc2)C(=O)[O-]

InChI:

InChI=1/C12H8N2O2S/c15-12(16)7-3-4-8-9(6-7)14-11(13-8)10-2-1-5-17-10/h1-6H,(H,13,14)(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.9407 kcal/mol

Physical Properties
Molecular Weight: 243.266 g/mol	logS: -4.34264	SlogP: 1.6549	Reactive groups: 0

Topological Properties
Globularity: 5.3954e-09	Sterimol/B1: 2.1846	Sterimol/B2: 2.1854	Sterimol/B3: 3.32593
Sterimol/B4: 5.12714	Sterimol/L: 14.9988

Surface and Volume Properties
Accessible surface: 425.938	Positive charged surface: 181.302	Negative charged surface: 244.636	Volume: 210.75
Hydrophobic surface: 300.295	Hydrophilic surface: 125.643

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs00469059
AURORAFEINCHEMIE-ZINC04243810