MMsINC Database Search


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MMsINC code: MMs02154988

Type: Neutral
Formula: C₂₁H₁₈O₄S

SMILES:

s1cccc1C(Oc1c(C)c(OCc2ccccc2)ccc1C(=O)C)=O

InChI:

InChI=1/C21H18O4S/c1-14-18(24-13-16-7-4-3-5-8-16)11-10-17(15(2)22)20(14)25-21(23)19-9-6-12-26-19/h3-12H,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.74 kcal/mol

Physical Properties
Molecular Weight: 366.437 g/mol	logS: -5.59663	SlogP: 5.32372	Reactive groups: 0

Topological Properties
Globularity: 0.0567001	Sterimol/B1: 2.98706	Sterimol/B2: 3.26782	Sterimol/B3: 4.3985
Sterimol/B4: 7.69865	Sterimol/L: 17.9052

Surface and Volume Properties
Accessible surface: 632.342	Positive charged surface: 326.895	Negative charged surface: 305.447	Volume: 346.75
Hydrophobic surface: 580.953	Hydrophilic surface: 51.389

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.