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MMsINC code: MMs00638178

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₄S

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)Nc1sc2c(CCC2)c1C(OC)=O

InChI:

InChI=1/C20H17ClN2O4S/c1-10-15(17(23-27-10)11-6-3-4-8-13(11)21)18(24)22-19-16(20(25)26-2)12-7-5-9-14(12)28-19/h3-4,6,8H,5,7,9H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.678 kcal/mol

Physical Properties
Molecular Weight: 416.885 g/mol	logS: -6.36441	SlogP: 4.89246	Reactive groups: 0

Topological Properties
Globularity: 0.270433	Sterimol/B1: 2.31711	Sterimol/B2: 4.73756	Sterimol/B3: 5.54477
Sterimol/B4: 9.83319	Sterimol/L: 14.8891

Surface and Volume Properties
Accessible surface: 667.806	Positive charged surface: 371.653	Negative charged surface: 296.153	Volume: 360.25
Hydrophobic surface: 594.354	Hydrophilic surface: 73.452

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.