MMsINC Database Search


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MMsINC code: MMs02292132

Type: Neutral
Formula: C₁₉H₁₆OS

SMILES:

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

InChI:

InChI=1/C19H16OS/c20-21(18-14-8-3-9-15-18)19(16-10-4-1-5-11-16)17-12-6-2-7-13-17/h1-15,19H/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.089 kcal/mol

Physical Properties
Molecular Weight: 292.402 g/mol	logS: -5.21085	SlogP: 4.6793	Reactive groups: 0

Topological Properties
Globularity: 0.191735	Sterimol/B1: 3.71929	Sterimol/B2: 4.06087	Sterimol/B3: 4.41654
Sterimol/B4: 6.38582	Sterimol/L: 14.5233

Surface and Volume Properties
Accessible surface: 511.264	Positive charged surface: 290.344	Negative charged surface: 220.921	Volume: 290.125
Hydrophobic surface: 477.004	Hydrophilic surface: 34.26

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.