MMsINC Database Search


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MMsINC code: MMs02425276

Type: Ionized
Formula: C₁₆H₁₂O₄S-2

SMILES:

S(C(C(=O)[O-])c1ccccc1)C(C(=O)[O-])c1ccccc1

InChI:

InChI=1/C16H14O4S/c17-15(18)13(11-7-3-1-4-8-11)21-14(16(19)20)12-9-5-2-6-10-12/h1-10,13-14H,(H,17,18)(H,19,20)/p-2/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.594 kcal/mol

Physical Properties
Molecular Weight: 300.334 g/mol	logS: -4.6308	SlogP: 0.893	Reactive groups: 0

Topological Properties
Globularity: 0.119366	Sterimol/B1: 3.07938	Sterimol/B2: 4.56435	Sterimol/B3: 4.79605
Sterimol/B4: 5.00943	Sterimol/L: 15.5704

Surface and Volume Properties
Accessible surface: 509.543	Positive charged surface: 214.383	Negative charged surface: 295.159	Volume: 274.125
Hydrophobic surface: 349.757	Hydrophilic surface: 159.786

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	Basic groups: 0
Chiral centers: 2

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:

MMs02425275
NCID-ZINC04991512