MMsINC Database Search


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MMsINC code: MMs00107458

Type: Neutral
Formula: C₁₅H₁₀O₂S

SMILES:

s1cccc1\C=C\1/C=C(OC/1=O)c1ccccc1

InChI:

InChI=1/C15H10O2S/c16-15-12(9-13-7-4-8-18-13)10-14(17-15)11-5-2-1-3-6-11/h1-10H/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5206 kcal/mol

Physical Properties
Molecular Weight: 254.309 g/mol	logS: -4.89701	SlogP: 3.7294	Reactive groups: 0

Topological Properties
Globularity: 0.00886277	Sterimol/B1: 2.5209	Sterimol/B2: 3.12018	Sterimol/B3: 3.67842
Sterimol/B4: 3.71562	Sterimol/L: 16.123

Surface and Volume Properties
Accessible surface: 465.438	Positive charged surface: 224.485	Negative charged surface: 240.953	Volume: 235.875
Hydrophobic surface: 420.526	Hydrophilic surface: 44.912

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.