MMsINC Database Search


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MMsINC code: MMs01395923

Type: Neutral
Formula: C₁₇H₁₄O₃S

SMILES:

S(Cc1c2c(oc1C(O)=O)cccc2)Cc1ccccc1

InChI:

InChI=1/C17H14O3S/c18-17(19)16-14(13-8-4-5-9-15(13)20-16)11-21-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2828 kcal/mol

Physical Properties
Molecular Weight: 298.362 g/mol	logS: -5.68587	SlogP: 5.0972	Reactive groups: 0

Topological Properties
Globularity: 0.0669395	Sterimol/B1: 2.097	Sterimol/B2: 4.37129	Sterimol/B3: 4.55228
Sterimol/B4: 7.05204	Sterimol/L: 15.297

Surface and Volume Properties
Accessible surface: 538.451	Positive charged surface: 301.697	Negative charged surface: 232.212	Volume: 280.75
Hydrophobic surface: 408.316	Hydrophilic surface: 130.135

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01395924
ENAMINE-ZINC03361074