MMsINC Database Search


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MMsINC code: MMs02155312

Type: Neutral
Formula: C₂₀H₁₈O₄S

SMILES:

s1c(c(cc1C(OC)=O)-c1ccc(OC)cc1)-c1ccc(OC)cc1

InChI:

InChI=1/C20H18O4S/c1-22-15-8-4-13(5-9-15)17-12-18(20(21)24-3)25-19(17)14-6-10-16(23-2)11-7-14/h4-12H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.184 kcal/mol

Physical Properties
Molecular Weight: 354.426 g/mol	logS: -6.4956	SlogP: 4.8859	Reactive groups: 0

Topological Properties
Globularity: 0.0741177	Sterimol/B1: 2.19599	Sterimol/B2: 2.53561	Sterimol/B3: 4.31779
Sterimol/B4: 9.36248	Sterimol/L: 16.2992

Surface and Volume Properties
Accessible surface: 609.037	Positive charged surface: 418.425	Negative charged surface: 190.612	Volume: 333.625
Hydrophobic surface: 543.987	Hydrophilic surface: 65.05

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.