MMsINC Database Search


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MMsINC code: MMs00897727

Type: Neutral
Formula: C₁₈H₂₀ClNOS

SMILES:

Clc1cc(ccc1)CSCCC(=O)NCCc1ccccc1

InChI:

InChI=1/C18H20ClNOS/c19-17-8-4-7-16(13-17)14-22-12-10-18(21)20-11-9-15-5-2-1-3-6-15/h1-8,13H,9-12,14H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3303 kcal/mol

Physical Properties
Molecular Weight: 333.883 g/mol	logS: -4.96847	SlogP: 4.58857	Reactive groups: 0

Topological Properties
Globularity: 0.0232842	Sterimol/B1: 2.34062	Sterimol/B2: 3.67109	Sterimol/B3: 4.02773
Sterimol/B4: 4.69757	Sterimol/L: 21.5481

Surface and Volume Properties
Accessible surface: 639.778	Positive charged surface: 357.258	Negative charged surface: 282.52	Volume: 324.75
Hydrophobic surface: 556.353	Hydrophilic surface: 83.425

Pharmacophoric Properties
Hydrogen bond donors: 1	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.