MMsINC Database Search


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MMsINC code: MMs03367848

Type: Neutral
Formula: C₁₆H₁₆O₄S

SMILES:

S1(=O)(=O)CC(CC1)CC(Oc1c2c(ccc1)cccc2)=O

InChI:

InChI=1/C16H16O4S/c17-16(10-12-8-9-21(18,19)11-12)20-15-7-3-5-13-4-1-2-6-14(13)15/h1-7,12H,8-11H2/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8106 kcal/mol

Physical Properties
Molecular Weight: 304.366 g/mol	logS: -4.02895	SlogP: 2.57	Reactive groups: 0

Topological Properties
Globularity: 0.0754293	Sterimol/B1: 2.43738	Sterimol/B2: 3.1687	Sterimol/B3: 4.60297
Sterimol/B4: 7.23061	Sterimol/L: 14.3731

Surface and Volume Properties
Accessible surface: 510.579	Positive charged surface: 270.072	Negative charged surface: 232.149	Volume: 273
Hydrophobic surface: 409.546	Hydrophilic surface: 101.033

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.