MMsINC Database Search


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MMsINC code: MMs02999201

Type: Neutral
Formula: C₂₁H₂₀OS

SMILES:

S(=O)(C(C(C)c1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H20OS/c1-17(18-11-5-2-6-12-18)21(19-13-7-3-8-14-19)23(22)20-15-9-4-10-16-20/h2-17,21H,1H3/t17-,21+,23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4561 kcal/mol

Physical Properties
Molecular Weight: 320.456 g/mol	logS: -5.47409	SlogP: 5.4347	Reactive groups: 0

Topological Properties
Globularity: 0.213351	Sterimol/B1: 1.969	Sterimol/B2: 3.35103	Sterimol/B3: 5.28767
Sterimol/B4: 8.67147	Sterimol/L: 14.2122

Surface and Volume Properties
Accessible surface: 543.048	Positive charged surface: 329.891	Negative charged surface: 213.157	Volume: 325.125
Hydrophobic surface: 491.048	Hydrophilic surface: 52

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.