MMsINC Database Search


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

MMsINC code: MMs01027176

Type: Ionized
Formula: C₂₀H₂₃ClN₃OS+

SMILES:

Clc1ccc(Sc2c3c([nH]c2C(=O)NCC[NH+](C)C)cc(cc3)C)cc1

InChI:

InChI=1/C20H22ClN3OS/c1-13-4-9-16-17(12-13)23-18(20(25)22-10-11-24(2)3)19(16)26-15-7-5-14(21)6-8-15/h4-9,12,23H,10-11H2,1-3H3,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1521 kcal/mol

Physical Properties
Molecular Weight: 388.943 g/mol	logS: -5.9008	SlogP: 3.15522	Reactive groups: 0

Topological Properties
Globularity: 0.0832777	Sterimol/B1: 2.38322	Sterimol/B2: 3.43461	Sterimol/B3: 4.76961
Sterimol/B4: 9.63212	Sterimol/L: 16.9563

Surface and Volume Properties
Accessible surface: 663.026	Positive charged surface: 416.903	Negative charged surface: 242.839	Volume: 373.875
Hydrophobic surface: 554.217	Hydrophilic surface: 108.809

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

search links for this molecule:

Parent related molecule:

MMs01027175
CHEMDIV-ZINC06798812