MMsINC Database Search


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MMsINC code: MMs00109230

Type: Ionized
Formula: C₁₇H₁₃N₂O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(NC(=O)c2c3c(ccc2)cccc3)cc1

InChI:

InChI=1/C17H14N2O3S/c18-23(21,22)14-10-8-13(9-11-14)19-17(20)16-7-3-5-12-4-1-2-6-15(12)16/h1-11H,(H3,18,19,20,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4224 kcal/mol

Physical Properties
Molecular Weight: 325.368 g/mol	logS: -5.48375	SlogP: 3.0637	Reactive groups: 0

Topological Properties
Globularity: 0.0544833	Sterimol/B1: 2.73535	Sterimol/B2: 3.06395	Sterimol/B3: 4.20113
Sterimol/B4: 7.09326	Sterimol/L: 16.3558

Surface and Volume Properties
Accessible surface: 547.916	Positive charged surface: 239.815	Negative charged surface: 297.002	Volume: 290.25
Hydrophobic surface: 409.913	Hydrophilic surface: 138.003

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 3	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:

MMs00109229
ASINEX-ZINC00287178