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MMsINC code: MMs00978537

Type: Neutral
Formula: C₁₉H₂₄ClN₃O₂S

SMILES:

Clc1cc2N(C)C(=O)C=C(SCC(=O)NCCCN3CCCC3)c2cc1

InChI:

InChI=1/C19H24ClN3O2S/c1-22-16-11-14(20)5-6-15(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)=69.0157 kcal/mol

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

Topological Properties
Globularity: 0.012947	Sterimol/B1: 2.43755	Sterimol/B2: 3.00356	Sterimol/B3: 3.38176
Sterimol/B4: 7.5564	Sterimol/L: 22.4526

Surface and Volume Properties
Accessible surface: 674.772	Positive charged surface: 445.316	Negative charged surface: 229.456	Volume: 367.875
Hydrophobic surface: 551.464	Hydrophilic surface: 123.308

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

MMs00978538
CHEMDIV-ZINC05008517