MMsINC Database Search


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MMsINC code: MMs02151089

Type: Neutral
Formula: C₁₈H₂₂O₄S₂

SMILES:

s1c(C(OC)=O)c(cc1C(C)(C)C)CS(=O)(=O)c1ccc(cc1)C

InChI:

InChI=1/C18H22O4S2/c1-12-6-8-14(9-7-12)24(20,21)11-13-10-15(18(2,3)4)23-16(13)17(19)22-5/h6-10H,11H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2894 kcal/mol

Physical Properties
Molecular Weight: 366.502 g/mol	logS: -4.87449	SlogP: 4.38092	Reactive groups: 0

Topological Properties
Globularity: 0.0466309	Sterimol/B1: 3.21683	Sterimol/B2: 3.28579	Sterimol/B3: 3.97468
Sterimol/B4: 8.81845	Sterimol/L: 17.1336

Surface and Volume Properties
Accessible surface: 617.457	Positive charged surface: 378.429	Negative charged surface: 239.028	Volume: 341.875
Hydrophobic surface: 498.894	Hydrophilic surface: 118.563

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.