MMsINC Database Search


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MMsINC code: MMs03265007

Type: Neutral
Formula: C₁₄H₁₁ClOS

SMILES:

Clc1ccc(cc1)C(=O)\C=C\c1sccc1C

InChI:

InChI=1/C14H11ClOS/c1-10-8-9-17-14(10)7-6-13(16)11-2-4-12(15)5-3-11/h2-9H,1H3/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4719 kcal/mol

Physical Properties
Molecular Weight: 262.76 g/mol	logS: -4.66494	SlogP: 4.60602	Reactive groups: 1

Topological Properties
Globularity: 0.00404185	Sterimol/B1: 2.18161	Sterimol/B2: 2.39371	Sterimol/B3: 2.51181
Sterimol/B4: 6.13173	Sterimol/L: 15.8337

Surface and Volume Properties
Accessible surface: 476.454	Positive charged surface: 184.749	Negative charged surface: 291.705	Volume: 241.875
Hydrophobic surface: 441.609	Hydrophilic surface: 34.845

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.