MMsINC Database Search


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MMsINC code: MMs02876805

Type: Neutral
Formula: C₂₀H₂₆O₃S

SMILES:

S(Oc1cc(ccc1C(C)C)C)(=O)(=O)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C20H26O3S/c1-14(2)18-12-7-15(3)13-19(18)23-24(21,22)17-10-8-16(9-11-17)20(4,5)6/h7-14H,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.641 kcal/mol

Physical Properties
Molecular Weight: 346.491 g/mol	logS: -7.16662	SlogP: 5.18362	Reactive groups: 0

Topological Properties
Globularity: 0.0840172	Sterimol/B1: 2.18833	Sterimol/B2: 2.7849	Sterimol/B3: 4.34588
Sterimol/B4: 8.67458	Sterimol/L: 15.8303

Surface and Volume Properties
Accessible surface: 577.117	Positive charged surface: 341.418	Negative charged surface: 235.699	Volume: 343.625
Hydrophobic surface: 434.825	Hydrophilic surface: 142.292

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.