MMsINC Database Search


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MMsINC code: MMs02228785

Type: Ionized
Formula: C₁₄H₁₂NO₃S-

SMILES:

s1cccc1CC(NC(=O)c1ccccc1)C(=O)[O-]

InChI:

InChI=1/C14H13NO3S/c16-13(10-5-2-1-3-6-10)15-12(14(17)18)9-11-7-4-8-19-11/h1-8,12H,9H2,(H,15,16)(H,17,18)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7492 kcal/mol

Physical Properties
Molecular Weight: 274.32 g/mol	logS: -3.42334	SlogP: 0.83907	Reactive groups: 0

Topological Properties
Globularity: 0.154207	Sterimol/B1: 3.61048	Sterimol/B2: 4.07431	Sterimol/B3: 4.99228
Sterimol/B4: 5.92157	Sterimol/L: 12.3804

Surface and Volume Properties
Accessible surface: 482.4	Positive charged surface: 230.891	Negative charged surface: 251.509	Volume: 250.625
Hydrophobic surface: 372.492	Hydrophilic surface: 109.908

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:

MMs02228784
NCID-ZINC01567824