MMsINC Database Search


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MMsINC code: MMs00783330

Type: Ionized
Formula: C₁₄H₁₂NO₃S-

SMILES:

s1cc(cc1C)C(=O)NCc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C14H13NO3S/c1-9-6-12(8-19-9)13(16)15-7-10-2-4-11(5-3-10)14(17)18/h2-6,8H,7H2,1H3,(H,15,16)(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.8879 kcal/mol

Physical Properties
Molecular Weight: 274.32 g/mol	logS: -3.4959	SlogP: 1.61642	Reactive groups: 0

Topological Properties
Globularity: 0.0592441	Sterimol/B1: 3.54002	Sterimol/B2: 3.62894	Sterimol/B3: 3.65892
Sterimol/B4: 4.86924	Sterimol/L: 16.4464

Surface and Volume Properties
Accessible surface: 510.188	Positive charged surface: 231.933	Negative charged surface: 278.255	Volume: 251.75
Hydrophobic surface: 370.734	Hydrophilic surface: 139.454

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:

MMs00783329
CHEMBRIDGE-ZINC04749642