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MMsINC code: MMs01027150

Type: Ionized
Formula: C₁₉H₂₁ClN₃OS+

SMILES:

Clc1ccc(Sc2c3c([nH]c2C(=O)NCC[NH+](C)C)cccc3)cc1

InChI:

InChI=1/C19H20ClN3OS/c1-23(2)12-11-21-19(24)17-18(15-5-3-4-6-16(15)22-17)25-14-9-7-13(20)8-10-14/h3-10,22H,11-12H2,1-2H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2852 kcal/mol

Physical Properties
Molecular Weight: 374.916 g/mol	logS: -5.42688	SlogP: 2.8468	Reactive groups: 0

Topological Properties
Globularity: 0.0828333	Sterimol/B1: 2.95648	Sterimol/B2: 4.81578	Sterimol/B3: 5.21335
Sterimol/B4: 8.66714	Sterimol/L: 15.9328

Surface and Volume Properties
Accessible surface: 641.802	Positive charged surface: 391.673	Negative charged surface: 246.886	Volume: 359.25
Hydrophobic surface: 530.658	Hydrophilic surface: 111.144

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:

MMs01027149
CHEMDIV-ZINC06798789