MMsINC Database Search


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MMsINC code: MMs03172924

Type: Neutral
Formula: C₂₁H₂₆O₂S₂

SMILES:

S(=O)(=O)(C1CCCCC1Sc1ccc(cc1)C)c1cc(C)c(cc1)C

InChI:

InChI=1/C21H26O2S2/c1-15-8-11-18(12-9-15)24-20-6-4-5-7-21(20)25(22,23)19-13-10-16(2)17(3)14-19/h8-14,20-21H,4-7H2,1-3H3/t20-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.503 kcal/mol

Physical Properties
Molecular Weight: 374.569 g/mol	logS: -6.71899	SlogP: 5.48906	Reactive groups: 0

Topological Properties
Globularity: 0.0723932	Sterimol/B1: 3.24726	Sterimol/B2: 3.28202	Sterimol/B3: 4.51247
Sterimol/B4: 6.10707	Sterimol/L: 18.6386

Surface and Volume Properties
Accessible surface: 633.028	Positive charged surface: 375.55	Negative charged surface: 257.478	Volume: 364.75
Hydrophobic surface: 569.312	Hydrophilic surface: 63.716

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.