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MMsINC code: MMs00660623

Type: Neutral
Formula: C₂₀H₂₀ClN₃O₂S

SMILES:

Clc1cc2nccc(N3CCN(S(=O)(=O)c4ccc(cc4)C)CC3)c2cc1

InChI:

InChI=1/C20H20ClN3O2S/c1-15-2-5-17(6-3-15)27(25,26)24-12-10-23(11-13-24)20-8-9-22-19-14-16(21)4-7-18(19)20/h2-9,14H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.094 kcal/mol

Physical Properties
Molecular Weight: 401.918 g/mol	logS: -4.96578	SlogP: 3.70752	Reactive groups: 0

Topological Properties
Globularity: 0.0865465	Sterimol/B1: 2.93229	Sterimol/B2: 3.60067	Sterimol/B3: 3.6607
Sterimol/B4: 7.55973	Sterimol/L: 18.355

Surface and Volume Properties
Accessible surface: 623.614	Positive charged surface: 348.865	Negative charged surface: 270.84	Volume: 359.375
Hydrophobic surface: 536.015	Hydrophilic surface: 87.599

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.