MMsINC Database Search


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MMsINC code: MMs03804602

Type: Neutral
Formula: C₁₆H₁₄OS₂

SMILES:

S1S(=O)CC(=C(C1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H14OS2/c17-19-12-16(14-9-5-2-6-10-14)15(11-18-19)13-7-3-1-4-8-13/h1-10H,11-12H2/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.568 kcal/mol

Physical Properties
Molecular Weight: 286.419 g/mol	logS: -5.16463	SlogP: 4.0079	Reactive groups: 0

Topological Properties
Globularity: 0.219545	Sterimol/B1: 2.72315	Sterimol/B2: 3.17255	Sterimol/B3: 4.08669
Sterimol/B4: 7.16918	Sterimol/L: 12.4582

Surface and Volume Properties
Accessible surface: 464.138	Positive charged surface: 271.764	Negative charged surface: 192.374	Volume: 264.875
Hydrophobic surface: 352.088	Hydrophilic surface: 112.05

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.