MMsINC Database Search


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MMsINC code: MMs00848373

Type: Ionized
Formula: C₁₄H₁₃O₃S-

SMILES:

S(Cc1ccc(cc1)C)Cc1oc(cc1)C(=O)[O-]

InChI:

InChI=1/C14H14O3S/c1-10-2-4-11(5-3-10)8-18-9-12-6-7-13(17-12)14(15)16/h2-7H,8-9H2,1H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1705 kcal/mol

Physical Properties
Molecular Weight: 261.321 g/mol	logS: -4.72648	SlogP: 2.91772	Reactive groups: 0

Topological Properties
Globularity: 0.0555133	Sterimol/B1: 2.67993	Sterimol/B2: 3.42525	Sterimol/B3: 4.30887
Sterimol/B4: 4.46271	Sterimol/L: 17.168

Surface and Volume Properties
Accessible surface: 516.223	Positive charged surface: 259.4	Negative charged surface: 256.823	Volume: 247
Hydrophobic surface: 372.859	Hydrophilic surface: 143.364

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs00848372
CHEMDIV-ZINC00266751