MMsINC Database Search


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MMsINC code: MMs01238191

Type: Neutral
Formula: C₁₇H₁₈ClNO₂S

SMILES:

Clc1ccc(SCC(=O)NCCc2ccc(OC)cc2)cc1

InChI:

InChI=1/C17H18ClNO2S/c1-21-15-6-2-13(3-7-15)10-11-19-17(20)12-22-16-8-4-14(18)5-9-16/h2-9H,10-12H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6817 kcal/mol

Physical Properties
Molecular Weight: 335.855 g/mol	logS: -5.19289	SlogP: 3.79957	Reactive groups: 0

Topological Properties
Globularity: 0.0287291	Sterimol/B1: 2.95625	Sterimol/B2: 3.04569	Sterimol/B3: 4.36503
Sterimol/B4: 4.51333	Sterimol/L: 22.1365

Surface and Volume Properties
Accessible surface: 619.971	Positive charged surface: 348.025	Negative charged surface: 271.946	Volume: 314.5
Hydrophobic surface: 524.44	Hydrophilic surface: 95.531

Pharmacophoric Properties
Hydrogen bond donors: 1	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.