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MMsINC code: MMs01019379

Type: Ionized
Formula: C₁₉H₂₃ClN₃O₂S+

SMILES:

Clc1cc2N(C)C(=O)c3cc(sc3-c2cc1)C(=O)NCC[NH+](CC)CC

InChI:

InChI=1/C19H22ClN3O2S/c1-4-23(5-2)9-8-21-18(24)16-11-14-17(26-16)13-7-6-12(20)10-15(13)22(3)19(14)25/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7454 kcal/mol

Physical Properties
Molecular Weight: 392.931 g/mol	logS: -5.21357	SlogP: 2.313	Reactive groups: 0

Topological Properties
Globularity: 0.0348152	Sterimol/B1: 2.39577	Sterimol/B2: 3.26365	Sterimol/B3: 4.76068
Sterimol/B4: 7.06028	Sterimol/L: 19.4282

Surface and Volume Properties
Accessible surface: 658.901	Positive charged surface: 395.446	Negative charged surface: 263.455	Volume: 367.125
Hydrophobic surface: 519.309	Hydrophilic surface: 139.592

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs01019378
CHEMDIV-ZINC06771811