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MMsINC code: MMs02812715

Type: Neutral
Formula: C₂₁H₁₅ClN₂O₂S

SMILES:

Clc1cc(OCc2ccccc2)ccc1-c1nc(sc1)-n1cccc1C=O

InChI:

InChI=1/C21H15ClN2O2S/c22-19-11-17(26-13-15-5-2-1-3-6-15)8-9-18(19)20-14-27-21(23-20)24-10-4-7-16(24)12-25/h1-12,14H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4319 kcal/mol

Physical Properties
Molecular Weight: 394.882 g/mol	logS: -6.12412	SlogP: 5.9121	Reactive groups: 1

Topological Properties
Globularity: 0.0263252	Sterimol/B1: 3.03122	Sterimol/B2: 4.00729	Sterimol/B3: 4.53137
Sterimol/B4: 5.75397	Sterimol/L: 20.6592

Surface and Volume Properties
Accessible surface: 644.457	Positive charged surface: 293.243	Negative charged surface: 351.214	Volume: 356.375
Hydrophobic surface: 544.753	Hydrophilic surface: 99.704

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.