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MMsINC code: MMs00978531

Type: Neutral
Formula: C₂₁H₂₈ClN₃O₂S

SMILES:

Clc1cc2N(C)C(=O)C=C(SCC(=O)NCCCN3CCCCCC3)c2cc1

InChI:

InChI=1/C21H28ClN3O2S/c1-24-18-13-16(22)7-8-17(18)19(14-21(24)27)28-15-20(26)23-9-6-12-25-10-4-2-3-5-11-25/h7-8,13-14H,2-6,9-12,15H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3251 kcal/mol

Physical Properties
Molecular Weight: 421.993 g/mol	logS: -5.12907	SlogP: 3.7728	Reactive groups: 0

Topological Properties
Globularity: 0.0141436	Sterimol/B1: 2.33627	Sterimol/B2: 3.22863	Sterimol/B3: 3.43548
Sterimol/B4: 7.56502	Sterimol/L: 23.0364

Surface and Volume Properties
Accessible surface: 710.184	Positive charged surface: 473.131	Negative charged surface: 237.053	Volume: 396.75
Hydrophobic surface: 589.641	Hydrophilic surface: 120.543

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

MMs00978532
CHEMDIV-ZINC05008504