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MMsINC code: MMs03036361

Type: Neutral
Formula: C₂₀H₂₆ClN₃O₂S

SMILES:

Clc1ccc(NC(=S)N(Cc2occc2)CCCN2CCOCC2)cc1C

InChI:

InChI=1/C20H26ClN3O2S/c1-16-14-17(5-6-19(16)21)22-20(27)24(15-18-4-2-11-26-18)8-3-7-23-9-12-25-13-10-23/h2,4-6,11,14H,3,7-10,12-13,15H2,1H3,(H,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.599 kcal/mol

Physical Properties
Molecular Weight: 407.966 g/mol	logS: -5.58115	SlogP: 4.42912	Reactive groups: 0

Topological Properties
Globularity: 0.110353	Sterimol/B1: 2.19879	Sterimol/B2: 3.2792	Sterimol/B3: 6.32961
Sterimol/B4: 9.87836	Sterimol/L: 17.5261

Surface and Volume Properties
Accessible surface: 687.227	Positive charged surface: 426.777	Negative charged surface: 260.45	Volume: 387.25
Hydrophobic surface: 615.034	Hydrophilic surface: 72.193

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

MMs03036362
PUBCHEM-ZINC03662390