MMsINC Database Search


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MMsINC code: MMs01381451

Type: Neutral
Formula: C₁₇H₁₈ClNO₂S

SMILES:

Clc1ccc(SCCC(=O)NCCOc2ccccc2)cc1

InChI:

InChI=1/C17H18ClNO2S/c18-14-6-8-16(9-7-14)22-13-10-17(20)19-11-12-21-15-4-2-1-3-5-15/h1-9H,10-13H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.646 kcal/mol

Physical Properties
Molecular Weight: 335.855 g/mol	logS: -5.03978	SlogP: 4.0174	Reactive groups: 0

Topological Properties
Globularity: 0.0223562	Sterimol/B1: 3.03054	Sterimol/B2: 3.1233	Sterimol/B3: 3.23066
Sterimol/B4: 5.25599	Sterimol/L: 21.5972

Surface and Volume Properties
Accessible surface: 624.621	Positive charged surface: 335.703	Negative charged surface: 288.918	Volume: 314
Hydrophobic surface: 539.74	Hydrophilic surface: 84.881

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.