MMsINC Database Search


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MMsINC code: MMs02454667

Type: Neutral
Formula: C₁₈H₁₂O₂S

SMILES:

s1c2c(cc1)C(OC2=O)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H12O2S/c19-17-16-15(11-12-21-16)18(20-17,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.711 kcal/mol

Physical Properties
Molecular Weight: 292.358 g/mol	logS: -5.23148	SlogP: 4.5219	Reactive groups: 0

Topological Properties
Globularity: 0.434586	Sterimol/B1: 2.82147	Sterimol/B2: 3.06457	Sterimol/B3: 6.43162
Sterimol/B4: 7.96794	Sterimol/L: 11.7418

Surface and Volume Properties
Accessible surface: 487.683	Positive charged surface: 208.289	Negative charged surface: 279.394	Volume: 270.75
Hydrophobic surface: 430.673	Hydrophilic surface: 57.01

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.