MMsINC Database Search


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MMsINC code: MMs01526514

Type: Neutral
Formula: C₁₅H₁₁O₃S-

SMILES:

S(CC(=O)c1ccccc1)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C15H12O3S/c16-13(11-6-2-1-3-7-11)10-19-14-9-5-4-8-12(14)15(17)18/h1-9H,10H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3075 kcal/mol

Physical Properties
Molecular Weight: 271.316 g/mol	logS: -4.73538	SlogP: 2.0251	Reactive groups: 0

Topological Properties
Globularity: 0.0602715	Sterimol/B1: 2.55263	Sterimol/B2: 4.15622	Sterimol/B3: 4.52072
Sterimol/B4: 4.75956	Sterimol/L: 14.625

Surface and Volume Properties
Accessible surface: 482.104	Positive charged surface: 216.65	Negative charged surface: 265.453	Volume: 251.625
Hydrophobic surface: 347.732	Hydrophilic surface: 134.372

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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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Ions/Tautomers related molecules

MMs01526515
ENAMINE-ZINC03864408