MMsINC Database Search


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MMsINC code: MMs02094738

Type: Neutral
Formula: C₁₈H₁₆O₃S

SMILES:

S(CC(OC)=O)c1c2c(ccc1)C(CC2=O)c1ccccc1

InChI:

InChI=1/C18H16O3S/c1-21-17(20)11-22-16-9-5-8-13-14(10-15(19)18(13)16)12-6-3-2-4-7-12/h2-9,14H,10-11H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8542 kcal/mol

Physical Properties
Molecular Weight: 312.389 g/mol	logS: -4.82761	SlogP: 3.67	Reactive groups: 1

Topological Properties
Globularity: 0.0813933	Sterimol/B1: 3.97135	Sterimol/B2: 4.39003	Sterimol/B3: 4.39523
Sterimol/B4: 5.03775	Sterimol/L: 17.9173

Surface and Volume Properties
Accessible surface: 551.222	Positive charged surface: 333.927	Negative charged surface: 217.296	Volume: 294.75
Hydrophobic surface: 442.025	Hydrophilic surface: 109.197

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.