MMsINC Database Search


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MMsINC code: MMs02258498

Type: Ionized
Formula: C₁₅H₉N₂O₂S-

SMILES:

s1c2c(nc1\C=N\c1ccc(cc1)C(=O)[O-])cccc2

InChI:

InChI=1/C15H10N2O2S/c18-15(19)10-5-7-11(8-6-10)16-9-14-17-12-3-1-2-4-13(12)20-14/h1-9H,(H,18,19)/p-1/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7417 kcal/mol

Physical Properties
Molecular Weight: 281.315 g/mol	logS: -4.0564	SlogP: 2.4104	Reactive groups: 0

Topological Properties
Globularity: 0.0463015	Sterimol/B1: 3.12986	Sterimol/B2: 3.59904	Sterimol/B3: 3.69255
Sterimol/B4: 4.7914	Sterimol/L: 17.3981

Surface and Volume Properties
Accessible surface: 507.65	Positive charged surface: 233.473	Negative charged surface: 274.177	Volume: 253
Hydrophobic surface: 368.515	Hydrophilic surface: 139.135

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:

MMs02258497
NCID-ZINC01606532