MMsINC Database Search


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MMsINC code: MMs00255219

Type: Ionized
Formula: C₁₇H₁₃N₂O₄S-

SMILES:

S1C(Nc2cc(ccc2)C(=O)[O-])C(=O)N(c2cc(ccc2)C)C1=O

InChI:

InChI=1/C17H14N2O4S/c1-10-4-2-7-13(8-10)19-15(20)14(24-17(19)23)18-12-6-3-5-11(9-12)16(21)22/h2-9,14,18H,1H3,(H,21,22)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0972 kcal/mol

Physical Properties
Molecular Weight: 341.367 g/mol	logS: -5.24027	SlogP: 1.99652	Reactive groups: 0

Topological Properties
Globularity: 0.0598061	Sterimol/B1: 2.6296	Sterimol/B2: 2.9845	Sterimol/B3: 4.30065
Sterimol/B4: 6.88978	Sterimol/L: 16.8417

Surface and Volume Properties
Accessible surface: 564.085	Positive charged surface: 258.571	Negative charged surface: 305.513	Volume: 302.75
Hydrophobic surface: 352.691	Hydrophilic surface: 211.394

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00255218
ASINEX-ZINC01516283