MMsINC Database Search


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

MMsINC code: MMs03032509

Type: Ionized
Formula: C₂₀H₂₅ClN₂OS+2

SMILES:

Clc1cc2CC([NH+]3CC[NH+](CC3)CCO)c3c(Sc2cc1)cccc3

InChI:

InChI=1/C20H23ClN2OS/c21-16-5-6-19-15(13-16)14-18(17-3-1-2-4-20(17)25-19)23-9-7-22(8-10-23)11-12-24/h1-6,13,18,24H,7-12,14H2/p+2/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.389 kcal/mol

Physical Properties
Molecular Weight: 376.952 g/mol	logS: -4.81516	SlogP: 0.95957	Reactive groups: 0

Topological Properties
Globularity: 0.131338	Sterimol/B1: 2.72143	Sterimol/B2: 2.83143	Sterimol/B3: 5.40725
Sterimol/B4: 9.52707	Sterimol/L: 16.1789

Surface and Volume Properties
Accessible surface: 615.411	Positive charged surface: 392.431	Negative charged surface: 222.979	Volume: 366.375
Hydrophobic surface: 512.017	Hydrophilic surface: 103.394

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03032508
PUBCHEM-ZINC03644739