MMsINC Database Search


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MMsINC code: MMs02756386

Type: Neutral
Formula: C₁₆H₁₂O₂S

SMILES:

S=C1C=C(Oc2c1cccc2)c1ccc(OC)cc1

InChI:

InChI=1/C16H12O2S/c1-17-12-8-6-11(7-9-12)15-10-16(19)13-4-2-3-5-14(13)18-15/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0577 kcal/mol

Physical Properties
Molecular Weight: 268.336 g/mol	logS: -5.85215	SlogP: 3.8467	Reactive groups: 0

Topological Properties
Globularity: 0.00337256	Sterimol/B1: 2.37455	Sterimol/B2: 2.37458	Sterimol/B3: 4.34596
Sterimol/B4: 5.71335	Sterimol/L: 16.3996

Surface and Volume Properties
Accessible surface: 498.193	Positive charged surface: 269.956	Negative charged surface: 228.237	Volume: 257.5
Hydrophobic surface: 416.54	Hydrophilic surface: 81.653

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.