MMsINC Database Search


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MMsINC code: MMs00117349

Type: Ionized
Formula: C₁₄H₁₂NO₃S-

SMILES:

s1cccc1C(NC(=O)c1ccccc1C(=O)[O-])C

InChI:

InChI=1/C14H13NO3S/c1-9(12-7-4-8-19-12)15-13(16)10-5-2-3-6-11(10)14(17)18/h2-9H,1H3,(H,15,16)(H,17,18)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.3353 kcal/mol

Physical Properties
Molecular Weight: 274.32 g/mol	logS: -3.66264	SlogP: 1.6981	Reactive groups: 0

Topological Properties
Globularity: 0.0714292	Sterimol/B1: 2.2589	Sterimol/B2: 2.66176	Sterimol/B3: 4.56465
Sterimol/B4: 7.33351	Sterimol/L: 13.8295

Surface and Volume Properties
Accessible surface: 475.907	Positive charged surface: 228.375	Negative charged surface: 247.532	Volume: 250.125
Hydrophobic surface: 368.375	Hydrophilic surface: 107.532

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00117348
ASINEX-ZINC00317051