MMsINC Database Search


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MMsINC code: MMs02493570

Type: Neutral
Formula: C₁₆H₁₂O₂S

SMILES:

S1c2c(cccc2)C(OC1\C=C/c1ccccc1)=O

InChI:

InChI=1/C16H12O2S/c17-16-13-8-4-5-9-14(13)19-15(18-16)11-10-12-6-2-1-3-7-12/h1-11,15H/b11-10-/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0705 kcal/mol

Physical Properties
Molecular Weight: 268.336 g/mol	logS: -5.0913	SlogP: 3.9886	Reactive groups: 0

Topological Properties
Globularity: 0.141411	Sterimol/B1: 2.52106	Sterimol/B2: 4.13442	Sterimol/B3: 4.24297
Sterimol/B4: 7.01822	Sterimol/L: 13.3337

Surface and Volume Properties
Accessible surface: 474.54	Positive charged surface: 231.555	Negative charged surface: 242.985	Volume: 251.75
Hydrophobic surface: 379.419	Hydrophilic surface: 95.121

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.