MMsINC Database Search


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MMsINC code: MMs03377547

Type: Ionized
Formula: C₁₅H₁₀NO₂S-

SMILES:

S=C=Nc1cc(ccc1)-c1ccccc1CC(=O)[O-]

InChI:

InChI=1/C15H11NO2S/c17-15(18)9-12-4-1-2-7-14(12)11-5-3-6-13(8-11)16-10-19/h1-8H,9H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5979 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -5.28617	SlogP: 2.38027	Reactive groups: 1

Topological Properties
Globularity: 0.134235	Sterimol/B1: 2.87491	Sterimol/B2: 3.78913	Sterimol/B3: 3.91586
Sterimol/B4: 5.943	Sterimol/L: 13.0546

Surface and Volume Properties
Accessible surface: 471.702	Positive charged surface: 212.036	Negative charged surface: 258.831	Volume: 251.25
Hydrophobic surface: 298.031	Hydrophilic surface: 173.671

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:

MMs03377546
PUBCHEM-ZINC05764127