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MMsINC code: MMs02010266

Type: Neutral
Formula: C₂₄H₂₁ClN₂OS

SMILES:

Clc1ccc(cc1)C(=O)NCCn1cc(SCc2ccccc2)c2c1cccc2

InChI:

InChI=1/C24H21ClN2OS/c25-20-12-10-19(11-13-20)24(28)26-14-15-27-16-23(21-8-4-5-9-22(21)27)29-17-18-6-2-1-3-7-18/h1-13,16H,14-15,17H2,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2729 kcal/mol

Physical Properties
Molecular Weight: 420.964 g/mol	logS: -7.03285	SlogP: 6.5498	Reactive groups: 0

Topological Properties
Globularity: 0.0517124	Sterimol/B1: 2.10711	Sterimol/B2: 3.71311	Sterimol/B3: 4.0354
Sterimol/B4: 10.0398	Sterimol/L: 21.8973

Surface and Volume Properties
Accessible surface: 734.399	Positive charged surface: 362.664	Negative charged surface: 365.196	Volume: 400.625
Hydrophobic surface: 649.68	Hydrophilic surface: 84.719

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.