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MMsINC code: MMs00723338

Type: Neutral
Formula: C₂₁H₁₈ClNOS

SMILES:

Clc1ccc(SC(C(=O)Nc2ccccc2-c2ccccc2)C)cc1

InChI:

InChI=1/C21H18ClNOS/c1-15(25-18-13-11-17(22)12-14-18)21(24)23-20-10-6-5-9-19(20)16-7-3-2-4-8-16/h2-15H,1H3,(H,23,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.741 kcal/mol

Physical Properties
Molecular Weight: 367.9 g/mol	logS: -7.89059	SlogP: 6.1263	Reactive groups: 0

Topological Properties
Globularity: 0.148044	Sterimol/B1: 2.45707	Sterimol/B2: 2.54111	Sterimol/B3: 6.29853
Sterimol/B4: 8.93439	Sterimol/L: 15.2514

Surface and Volume Properties
Accessible surface: 602.655	Positive charged surface: 281.968	Negative charged surface: 316.702	Volume: 349.25
Hydrophobic surface: 532.941	Hydrophilic surface: 69.714

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.