MMsINC Database Search


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MMsINC code: MMs02241995

Type: Neutral
Formula: C₁₇H₁₄O₂S

SMILES:

S1c2c(cccc2)C(=O)C(COC)=C1c1ccccc1

InChI:

InChI=1/C17H14O2S/c1-19-11-14-16(18)13-9-5-6-10-15(13)20-17(14)12-7-3-2-4-8-12/h2-10H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2428 kcal/mol

Physical Properties
Molecular Weight: 282.363 g/mol	logS: -4.75582	SlogP: 4.0327	Reactive groups: 1

Topological Properties
Globularity: 0.065648	Sterimol/B1: 2.125	Sterimol/B2: 2.34939	Sterimol/B3: 4.18787
Sterimol/B4: 8.12995	Sterimol/L: 14.4412

Surface and Volume Properties
Accessible surface: 504.371	Positive charged surface: 300.655	Negative charged surface: 203.716	Volume: 268.625
Hydrophobic surface: 442.42	Hydrophilic surface: 61.951

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.