MMsINC Database Search


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MMsINC code: MMs02222075

Type: Neutral
Formula: C₂₂H₂₆O₄S

SMILES:

S(c1c(cccc1C(OCCCC)=O)C(OCCCC)=O)c1ccccc1

InChI:

InChI=1/C22H26O4S/c1-3-5-15-25-21(23)18-13-10-14-19(22(24)26-16-6-4-2)20(18)27-17-11-8-7-9-12-17/h7-14H,3-6,15-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7102 kcal/mol

Physical Properties
Molecular Weight: 386.512 g/mol	logS: -7.082	SlogP: 5.7516	Reactive groups: 0

Topological Properties
Globularity: 0.0423819	Sterimol/B1: 3.78084	Sterimol/B2: 3.88012	Sterimol/B3: 4.28301
Sterimol/B4: 8.28908	Sterimol/L: 21.9719

Surface and Volume Properties
Accessible surface: 714.116	Positive charged surface: 475.632	Negative charged surface: 238.484	Volume: 384.25
Hydrophobic surface: 605.067	Hydrophilic surface: 109.049

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.