MMsINC Database Search


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MMsINC code: MMs01974499

Type: Ionized
Formula: C₁₆H₉N₂O₂S₂-

SMILES:

s1c2cc(ccc2nc1-c1cc2sc(nc2cc1)C)C(=O)[O-]

InChI:

InChI=1/C16H10N2O2S2/c1-8-17-11-4-2-9(6-13(11)21-8)15-18-12-5-3-10(16(19)20)7-14(12)22-15/h2-7H,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4676 kcal/mol

Physical Properties
Molecular Weight: 325.392 g/mol	logS: -5.6629	SlogP: 3.24492	Reactive groups: 0

Topological Properties
Globularity: 0.0025142	Sterimol/B1: 2.3585	Sterimol/B2: 2.39122	Sterimol/B3: 3.341
Sterimol/B4: 5.29014	Sterimol/L: 18.4802

Surface and Volume Properties
Accessible surface: 531.759	Positive charged surface: 235.251	Negative charged surface: 296.507	Volume: 276.75
Hydrophobic surface: 391.124	Hydrophilic surface: 140.635

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

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Parent related molecule:

MMs01974498
IFLAB-ZINC00126390