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MMsINC code: MMs00896154

Type: Neutral
Formula: C₁₈H₂₄ClNOS

SMILES:

Clc1ccc(cc1)CSCCC(=O)NCCC=1CCCCC=1

InChI:

InChI=1/C18H24ClNOS/c19-17-8-6-16(7-9-17)14-22-13-11-18(21)20-12-10-15-4-2-1-3-5-15/h4,6-9H,1-3,5,10-14H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0456 kcal/mol

Physical Properties
Molecular Weight: 337.915 g/mol	logS: -5.10645	SlogP: 5.2364	Reactive groups: 0

Topological Properties
Globularity: 0.024689	Sterimol/B1: 2.48556	Sterimol/B2: 2.81641	Sterimol/B3: 3.79559
Sterimol/B4: 4.81109	Sterimol/L: 22.8337

Surface and Volume Properties
Accessible surface: 653.868	Positive charged surface: 414.918	Negative charged surface: 238.95	Volume: 336.375
Hydrophobic surface: 557.572	Hydrophilic surface: 96.296

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.