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MMsINC code: MMs00675101

Type: Neutral
Formula: C₂₀H₁₆ClNOS

SMILES:

Clc1ccc(SCC(=O)Nc2c3c4c(CCc4ccc3)cc2)cc1

InChI:

InChI=1/C20H16ClNOS/c21-15-7-9-16(10-8-15)24-12-19(23)22-18-11-6-14-5-4-13-2-1-3-17(18)20(13)14/h1-3,6-11H,4-5,12H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.083 kcal/mol

Physical Properties
Molecular Weight: 353.873 g/mol	logS: -7.86068	SlogP: 5.32254	Reactive groups: 0

Topological Properties
Globularity: 0.0106398	Sterimol/B1: 2.36622	Sterimol/B2: 2.55312	Sterimol/B3: 2.86566
Sterimol/B4: 7.41878	Sterimol/L: 19.4106

Surface and Volume Properties
Accessible surface: 603.331	Positive charged surface: 299.912	Negative charged surface: 292.348	Volume: 324.875
Hydrophobic surface: 534.661	Hydrophilic surface: 68.67

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.