MMsINC Database Search


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MMsINC code: MMs02161822

Type: Neutral
Formula: C₁₅H₁₂O₄S

SMILES:

S(Cc1ccccc1C(O)=O)c1ccccc1C(O)=O

InChI:

InChI=1/C15H12O4S/c16-14(17)11-6-2-1-5-10(11)9-20-13-8-4-3-7-12(13)15(18)19/h1-8H,9H2,(H,16,17)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.619 kcal/mol

Physical Properties
Molecular Weight: 288.323 g/mol	logS: -4.11298	SlogP: 3.6417	Reactive groups: 0

Topological Properties
Globularity: 0.164358	Sterimol/B1: 2.41831	Sterimol/B2: 4.03252	Sterimol/B3: 5.45006
Sterimol/B4: 6.78662	Sterimol/L: 14.1981

Surface and Volume Properties
Accessible surface: 497.438	Positive charged surface: 276.196	Negative charged surface: 221.242	Volume: 255.25
Hydrophobic surface: 313.122	Hydrophilic surface: 184.316

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02161823
MAYBRIDGE-ZINC03158507