MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02147175

Type: Neutral
Formula: C₁₄H₁₀O₂S

SMILES:

s1c2c(cc1)C(=O)c1c(C=C2OC)cccc1

InChI:

InChI=1/C14H10O2S/c1-16-12-8-9-4-2-3-5-10(9)13(15)11-6-7-17-14(11)12/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0064 kcal/mol

Physical Properties
Molecular Weight: 242.298 g/mol	logS: -3.95255	SlogP: 3.437	Reactive groups: 0

Topological Properties
Globularity: 0.0094273	Sterimol/B1: 2.31828	Sterimol/B2: 2.34391	Sterimol/B3: 2.42428
Sterimol/B4: 8.35633	Sterimol/L: 12.3527

Surface and Volume Properties
Accessible surface: 430.832	Positive charged surface: 229.088	Negative charged surface: 201.744	Volume: 220
Hydrophobic surface: 395.632	Hydrophilic surface: 35.2

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.