MMsINC Database Search


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MMsINC code: MMs02687337

Type: Neutral
Formula: C₁₅H₁₀O₂S

SMILES:

s1cc(cc1)\C=C\1/C=C(OC/1=O)c1ccccc1

InChI:

InChI=1/C15H10O2S/c16-15-13(8-11-6-7-18-10-11)9-14(17-15)12-4-2-1-3-5-12/h1-10H/b13-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9233 kcal/mol

Physical Properties
Molecular Weight: 254.309 g/mol	logS: -4.74409	SlogP: 3.7294	Reactive groups: 0

Topological Properties
Globularity: 0.0127429	Sterimol/B1: 2.50842	Sterimol/B2: 2.92203	Sterimol/B3: 3.58007
Sterimol/B4: 3.81712	Sterimol/L: 16.1623

Surface and Volume Properties
Accessible surface: 463.597	Positive charged surface: 210.932	Negative charged surface: 252.665	Volume: 236.875
Hydrophobic surface: 418.922	Hydrophilic surface: 44.675

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.