MMsINC Database Search


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MMsINC code: MMs00794013

Type: Ionized
Formula: C₁₅H₁₂NO₃S-

SMILES:

S(CC(=O)Nc1cc(ccc1)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C15H13NO3S/c17-14(10-20-13-7-2-1-3-8-13)16-12-6-4-5-11(9-12)15(18)19/h1-9H,10H2,(H,16,17)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0328 kcal/mol

Physical Properties
Molecular Weight: 286.331 g/mol	logS: -4.63256	SlogP: 1.7809	Reactive groups: 0

Topological Properties
Globularity: 0.00919956	Sterimol/B1: 2.35687	Sterimol/B2: 3.65427	Sterimol/B3: 4.26934
Sterimol/B4: 4.7338	Sterimol/L: 17.5739

Surface and Volume Properties
Accessible surface: 518.659	Positive charged surface: 244.568	Negative charged surface: 274.092	Volume: 263.375
Hydrophobic surface: 353.571	Hydrophilic surface: 165.088

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

MMs00794012
CHEMBRIDGE-ZINC04825904