MMsINC Database Search


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MMsINC code: MMs02271400

Type: Neutral
Formula: C₁₅H₁₂O₄S

SMILES:

S(Cc1ccc(cc1)C(O)=O)c1ccccc1C(O)=O

InChI:

InChI=1/C15H12O4S/c16-14(17)11-7-5-10(6-8-11)9-20-13-4-2-1-3-12(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)=72.5692 kcal/mol

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

Topological Properties
Globularity: 0.0581381	Sterimol/B1: 3.38813	Sterimol/B2: 3.47528	Sterimol/B3: 3.82913
Sterimol/B4: 6.45241	Sterimol/L: 16.1618

Surface and Volume Properties
Accessible surface: 508.56	Positive charged surface: 272.251	Negative charged surface: 236.31	Volume: 257.125
Hydrophobic surface: 301.774	Hydrophilic surface: 206.786

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

MMs02271401
NCID-ZINC01624336