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MMsINC code: MMs00986367

Type: Neutral
Formula: C₁₉H₂₄ClN₃O₂S

SMILES:

Clc1cc2c(N(C)C(=O)C=C2SCC(=O)NCCCN2CCCC2)cc1

InChI:

InChI=1/C19H24ClN3O2S/c1-22-16-6-5-14(20)11-15(16)17(12-19(22)25)26-13-18(24)21-7-4-10-23-8-2-3-9-23/h5-6,11-12H,2-4,7-10,13H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.571 kcal/mol

Physical Properties
Molecular Weight: 393.939 g/mol	logS: -4.72553	SlogP: 2.9926	Reactive groups: 0

Topological Properties
Globularity: 0.0130349	Sterimol/B1: 2.4356	Sterimol/B2: 3.01654	Sterimol/B3: 3.37568
Sterimol/B4: 8.75512	Sterimol/L: 21.2827

Surface and Volume Properties
Accessible surface: 675.178	Positive charged surface: 444.818	Negative charged surface: 230.359	Volume: 366.5
Hydrophobic surface: 551.656	Hydrophilic surface: 123.522

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

MMs00986368
CHEMDIV-ZINC05066843