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MMsINC code: MMs00291512

Type: Neutral
Formula: C₁₈H₂₀ClN₃O₃S

SMILES:

Clc1cc(N2CCN(S(=O)(=O)c3ccc(NC(=O)C)cc3)CC2)ccc1

InChI:

InChI=1/C18H20ClN3O3S/c1-14(23)20-16-5-7-18(8-6-16)26(24,25)22-11-9-21(10-12-22)17-4-2-3-15(19)13-17/h2-8,13H,9-12H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.24 kcal/mol

Physical Properties
Molecular Weight: 393.895 g/mol	logS: -4.11277	SlogP: 2.8093	Reactive groups: 0

Topological Properties
Globularity: 0.042259	Sterimol/B1: 2.49977	Sterimol/B2: 3.36975	Sterimol/B3: 4.89363
Sterimol/B4: 5.5204	Sterimol/L: 20.0969

Surface and Volume Properties
Accessible surface: 622.529	Positive charged surface: 341.461	Negative charged surface: 281.068	Volume: 344.5
Hydrophobic surface: 506.568	Hydrophilic surface: 115.961

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.