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MMsINC code: MMs00314152

Type: Neutral
Formula: C₂₁H₂₂ClN₃O₂S

SMILES:

Clc1ccc(cc1)C1=NCC(=O)N(c2sc(cc12)C)CC(=O)N1CCCCC1

InChI:

InChI=1/C21H22ClN3O2S/c1-14-11-17-20(15-5-7-16(22)8-6-15)23-12-18(26)25(21(17)28-14)13-19(27)24-9-3-2-4-10-24/h5-8,11H,2-4,9-10,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.026 kcal/mol

Physical Properties
Molecular Weight: 415.945 g/mol	logS: -5.63082	SlogP: 3.90642	Reactive groups: 0

Topological Properties
Globularity: 0.182467	Sterimol/B1: 2.46606	Sterimol/B2: 2.79709	Sterimol/B3: 7.2355
Sterimol/B4: 9.73024	Sterimol/L: 16.5231

Surface and Volume Properties
Accessible surface: 658.811	Positive charged surface: 393.315	Negative charged surface: 265.496	Volume: 378.625
Hydrophobic surface: 595.078	Hydrophilic surface: 63.733

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.