MMsINC Database Search


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MMsINC code: MMs00608494

Type: Neutral
Formula: C₁₅H₁₃ClO₂S

SMILES:

Clc1ccccc1OCC(Sc1ccc(cc1)C)=O

InChI:

InChI=1/C15H13ClO2S/c1-11-6-8-12(9-7-11)19-15(17)10-18-14-5-3-2-4-13(14)16/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7686 kcal/mol

Physical Properties
Molecular Weight: 292.786 g/mol	logS: -5.84652	SlogP: 4.34612	Reactive groups: 0

Topological Properties
Globularity: 0.0417068	Sterimol/B1: 3.58862	Sterimol/B2: 3.6146	Sterimol/B3: 4.13903
Sterimol/B4: 5.10925	Sterimol/L: 17.5036

Surface and Volume Properties
Accessible surface: 527.909	Positive charged surface: 258.055	Negative charged surface: 269.855	Volume: 266.875
Hydrophobic surface: 465.707	Hydrophilic surface: 62.202

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

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Ions/Tautomers related molecules: no related molecules available.