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MMsINC code: MMs00164272

Type: Neutral
Formula: C₂₅H₂₁ClN₂O₂S

SMILES:

Clc1ccc(cc1)C(=O)CSc1nc(cn1-c1ccccc1OC)-c1ccc(cc1)C

InChI:

InChI=1/C25H21ClN2O2S/c1-17-7-9-18(10-8-17)21-15-28(22-5-3-4-6-24(22)30-2)25(27-21)31-16-23(29)19-11-13-20(26)14-12-19/h3-15H,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.453 kcal/mol

Physical Properties
Molecular Weight: 448.974 g/mol	logS: -9.08313	SlogP: 6.48472	Reactive groups: 0

Topological Properties
Globularity: 0.0828827	Sterimol/B1: 2.19808	Sterimol/B2: 4.53797	Sterimol/B3: 4.544
Sterimol/B4: 13.7377	Sterimol/L: 17.2075

Surface and Volume Properties
Accessible surface: 751.485	Positive charged surface: 403.445	Negative charged surface: 348.04	Volume: 419.75
Hydrophobic surface: 678.997	Hydrophilic surface: 72.488

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.