MMsINC Database Search


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

MMsINC code: MMs02433975

Type: Neutral
Formula: C₁₈H₂₀O₂S

SMILES:

S1(=O)(=O)C(CCC1Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C18H20O2S/c19-21(20)17(13-15-7-3-1-4-8-15)11-12-18(21)14-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2/t17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9995 kcal/mol

Physical Properties
Molecular Weight: 300.422 g/mol	logS: -3.91283	SlogP: 3.41754	Reactive groups: 0

Topological Properties
Globularity: 0.0771202	Sterimol/B1: 2.49141	Sterimol/B2: 3.18136	Sterimol/B3: 4.52217
Sterimol/B4: 5.32646	Sterimol/L: 16.5347

Surface and Volume Properties
Accessible surface: 529.032	Positive charged surface: 308.888	Negative charged surface: 220.144	Volume: 293.875
Hydrophobic surface: 486.481	Hydrophilic surface: 42.551

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.