MMsINC Database Search


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MMsINC code: MMs03269635

Type: Neutral
Formula: C₂₀H₂₆O₂S₂

SMILES:

S(Sc1cc(ccc1O)C(C)(C)C)c1cc(ccc1O)C(C)(C)C

InChI:

InChI=1/C20H26O2S2/c1-19(2,3)13-7-9-15(21)17(11-13)23-24-18-12-14(20(4,5)6)8-10-16(18)22/h7-12,21-22H,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.179 kcal/mol

Physical Properties
Molecular Weight: 362.558 g/mol	logS: -8.6492	SlogP: 6.4922	Reactive groups: 1

Topological Properties
Globularity: 0.233773	Sterimol/B1: 2.21004	Sterimol/B2: 5.06583	Sterimol/B3: 5.81018
Sterimol/B4: 7.02759	Sterimol/L: 13.2671

Surface and Volume Properties
Accessible surface: 584.684	Positive charged surface: 337.249	Negative charged surface: 247.435	Volume: 357.75
Hydrophobic surface: 400.451	Hydrophilic surface: 184.233

Pharmacophoric Properties
Hydrogen bond donors: 2	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.