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MMsINC code: MMs00769174

Type: Tautomer
Formula: C₂₀H₂₃Cl₂N₃S

SMILES:

Clc1cc(ccc1Cl)CN1CCN(CC1)C(=S)NCCc1ccccc1

InChI:

InChI=1/C20H23Cl2N3S/c21-18-7-6-17(14-19(18)22)15-24-10-12-25(13-11-24)20(26)23-9-8-16-4-2-1-3-5-16/h1-7,14H,8-13,15H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0817 kcal/mol

Physical Properties
Molecular Weight: 408.397 g/mol	logS: -6.0645	SlogP: 4.49457	Reactive groups: 0

Topological Properties
Globularity: 0.0508141	Sterimol/B1: 3.54961	Sterimol/B2: 3.98209	Sterimol/B3: 5.55892
Sterimol/B4: 6.07765	Sterimol/L: 20.1292

Surface and Volume Properties
Accessible surface: 686.4	Positive charged surface: 368.955	Negative charged surface: 317.445	Volume: 380.5
Hydrophobic surface: 612.497	Hydrophilic surface: 73.903

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: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00769173
CHEMBRIDGE-ZINC04398813