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MMsINC code: MMs00908217

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₃S

SMILES:

Clc1ccc(Sc2ccc(cc2NC(=O)C)C(=O)NCc2occc2)cc1

InChI:

InChI=1/C20H17ClN2O3S/c1-13(24)23-18-11-14(20(25)22-12-16-3-2-10-26-16)4-9-19(18)27-17-7-5-15(21)6-8-17/h2-11H,12H2,1H3,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3571 kcal/mol

Physical Properties
Molecular Weight: 400.886 g/mol	logS: -6.83948	SlogP: 5.239	Reactive groups: 0

Topological Properties
Globularity: 0.0615913	Sterimol/B1: 2.5202	Sterimol/B2: 3.41196	Sterimol/B3: 3.85792
Sterimol/B4: 13.2801	Sterimol/L: 14.8622

Surface and Volume Properties
Accessible surface: 673.895	Positive charged surface: 323.937	Negative charged surface: 349.958	Volume: 358.125
Hydrophobic surface: 540.115	Hydrophilic surface: 133.78

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.