MMsINC Database Search


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MMsINC code: MMs01436928

Type: Neutral
Formula: C₂₀H₂₄O₃S

SMILES:

s1c(CC)c(cc1C(OCC(=O)c1c(C)c(cc(C)c1C)C)=O)C

InChI:

InChI=1/C20H24O3S/c1-7-17-13(4)9-18(24-17)20(22)23-10-16(21)19-14(5)11(2)8-12(3)15(19)6/h8-9H,7,10H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4901 kcal/mol

Physical Properties
Molecular Weight: 344.475 g/mol	logS: -6.24384	SlogP: 4.89227	Reactive groups: 0

Topological Properties
Globularity: 0.0568435	Sterimol/B1: 2.27054	Sterimol/B2: 3.62854	Sterimol/B3: 5.64711
Sterimol/B4: 5.9455	Sterimol/L: 17.7176

Surface and Volume Properties
Accessible surface: 633.991	Positive charged surface: 365.652	Negative charged surface: 268.339	Volume: 342.625
Hydrophobic surface: 544.04	Hydrophilic surface: 89.951

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.