MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03649627

Type: Neutral
Formula: C₂₀H₂₃ClN₂S

SMILES:

Clc1cc(C)c(NC(=S)N2CCC(CC2)Cc2ccccc2)cc1

InChI:

InChI=1/C20H23ClN2S/c1-15-13-18(21)7-8-19(15)22-20(24)23-11-9-17(10-12-23)14-16-5-3-2-4-6-16/h2-8,13,17H,9-12,14H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.814 kcal/mol

Physical Properties
Molecular Weight: 358.937 g/mol	logS: -6.44207	SlogP: 5.29989	Reactive groups: 0

Topological Properties
Globularity: 0.0479201	Sterimol/B1: 2.44474	Sterimol/B2: 2.9988	Sterimol/B3: 3.98817
Sterimol/B4: 7.25429	Sterimol/L: 18.9193

Surface and Volume Properties
Accessible surface: 613.288	Positive charged surface: 341.534	Negative charged surface: 271.755	Volume: 348.5
Hydrophobic surface: 559.916	Hydrophilic surface: 53.372

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.