MMsINC Database Search


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MMsINC code: MMs02131451

Type: Ionized
Formula: C₁₆H₁₁N₂O₂S-

SMILES:

S(C)c1cc2nc(cc(c2cc1)C(=O)[O-])-c1cccnc1

InChI:

InChI=1/C16H12N2O2S/c1-21-11-4-5-12-13(16(19)20)8-14(18-15(12)7-11)10-3-2-6-17-9-10/h2-9H,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1419 kcal/mol

Physical Properties
Molecular Weight: 295.342 g/mol	logS: -4.36171	SlogP: 2.3822	Reactive groups: 0

Topological Properties
Globularity: 0.0220784	Sterimol/B1: 2.54856	Sterimol/B2: 2.69652	Sterimol/B3: 3.57
Sterimol/B4: 8.03854	Sterimol/L: 15.5998

Surface and Volume Properties
Accessible surface: 509.078	Positive charged surface: 258.053	Negative charged surface: 241.907	Volume: 269.875
Hydrophobic surface: 346.454	Hydrophilic surface: 162.624

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:

MMs02131450
MAYBRIDGE-ZINC00099092