MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02999200

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.431 kcal/mol

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

Topological Properties
Globularity: 0.203996	Sterimol/B1: 2.01351	Sterimol/B2: 2.73705	Sterimol/B3: 5.46362
Sterimol/B4: 8.63265	Sterimol/L: 14.2345

Surface and Volume Properties
Accessible surface: 542.718	Positive charged surface: 330.001	Negative charged surface: 212.716	Volume: 325.375
Hydrophobic surface: 491.24	Hydrophilic surface: 51.478

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.