MMsINC Database Search


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MMsINC code: MMs02369157

Type: Ionized
Formula: C₁₈H₁₂O₄S-2

SMILES:

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

InChI:

InChI=1/C18H14O4S/c19-17(20)15(11-13-7-3-1-4-8-13)23-16(18(21)22)12-14-9-5-2-6-10-14/h1-12H,(H,19,20)(H,21,22)/p-2/b15-11-,16-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4962 kcal/mol

Physical Properties
Molecular Weight: 324.356 g/mol	logS: -5.77354	SlogP: 1.3016	Reactive groups: 0

Topological Properties
Globularity: 0.0691238	Sterimol/B1: 2.6544	Sterimol/B2: 3.1444	Sterimol/B3: 4.20373
Sterimol/B4: 7.03722	Sterimol/L: 15.8516

Surface and Volume Properties
Accessible surface: 537.45	Positive charged surface: 226.39	Negative charged surface: 311.06	Volume: 298.25
Hydrophobic surface: 377.912	Hydrophilic surface: 159.538

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	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:

MMs02369156
NCID-ZINC01764755