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MMsINC code: MMs00978533

Type: Neutral
Formula: C₂₀H₂₈ClN₃O₂S

SMILES:

Clc1cc2N(C)C(=O)C=C(SCC(=O)NCCN(CCCC)CC)c2cc1

InChI:

InChI=1/C20H28ClN3O2S/c1-4-6-10-24(5-2)11-9-22-19(25)14-27-18-13-20(26)23(3)17-12-15(21)7-8-16(17)18/h7-8,12-13H,4-6,9-11,14H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8312 kcal/mol

Physical Properties
Molecular Weight: 409.982 g/mol	logS: -5.34279	SlogP: 3.6287	Reactive groups: 0

Topological Properties
Globularity: 0.0261797	Sterimol/B1: 2.83903	Sterimol/B2: 2.9999	Sterimol/B3: 4.52625
Sterimol/B4: 7.55637	Sterimol/L: 22.0733

Surface and Volume Properties
Accessible surface: 736.607	Positive charged surface: 473.103	Negative charged surface: 263.503	Volume: 394
Hydrophobic surface: 568.686	Hydrophilic surface: 167.921

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

MMs00978534
CHEMDIV-ZINC05008512