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MMsINC code: MMs02141463

Type: Neutral
Formula: C₁₄H₁₂O₃S₂

SMILES:

s1c(ccc1CC(O)=O)C(=O)CSc1ccccc1

InChI:

InChI=1/C14H12O3S2/c15-12(9-18-10-4-2-1-3-5-10)13-7-6-11(19-13)8-14(16)17/h1-7H,8-9H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4656 kcal/mol

Physical Properties
Molecular Weight: 292.379 g/mol	logS: -4.49599	SlogP: 3.35017	Reactive groups: 0

Topological Properties
Globularity: 0.0221634	Sterimol/B1: 2.77615	Sterimol/B2: 2.81075	Sterimol/B3: 3.44152
Sterimol/B4: 6.25147	Sterimol/L: 16.5636

Surface and Volume Properties
Accessible surface: 514.814	Positive charged surface: 254.876	Negative charged surface: 259.939	Volume: 259.75
Hydrophobic surface: 352.047	Hydrophilic surface: 162.767

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02141464
MAYBRIDGE-ZINC00149904