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MMsINC code: MMs03036291

Type: Neutral
Formula: C₂₀H₂₆ClN₃OS

SMILES:

Clc1cc(NC(=S)N(Cc2occc2)CCN2CCCCC2)ccc1C

InChI:

InChI=1/C20H26ClN3OS/c1-16-7-8-17(14-19(16)21)22-20(26)24(15-18-6-5-13-25-18)12-11-23-9-3-2-4-10-23/h5-8,13-14H,2-4,9-12,15H2,1H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.309 kcal/mol

Physical Properties
Molecular Weight: 391.967 g/mol	logS: -5.84205	SlogP: 5.19272	Reactive groups: 0

Topological Properties
Globularity: 0.0964031	Sterimol/B1: 2.14712	Sterimol/B2: 3.34143	Sterimol/B3: 4.91936
Sterimol/B4: 10.2227	Sterimol/L: 17.1651

Surface and Volume Properties
Accessible surface: 664.805	Positive charged surface: 398.95	Negative charged surface: 265.855	Volume: 378.5
Hydrophobic surface: 609.758	Hydrophilic surface: 55.047

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03036292
PUBCHEM-ZINC03662332