MMsINC Database Search


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MMsINC code: MMs00377630

Type: Ionized
Formula: C₁₉H₂₂ClN₂O₃S+

SMILES:

Clc1ccc(cc1)C(=O)c1cc(sc1NC(=O)C[NH+]1CCOCC1)CC

InChI:

InChI=1/C19H21ClN2O3S/c1-2-15-11-16(18(24)13-3-5-14(20)6-4-13)19(26-15)21-17(23)12-22-7-9-25-10-8-22/h3-6,11H,2,7-10,12H2,1H3,(H,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.698 kcal/mol

Physical Properties
Molecular Weight: 393.915 g/mol	logS: -5.03922	SlogP: 2.04847	Reactive groups: 0

Topological Properties
Globularity: 0.0583741	Sterimol/B1: 2.45751	Sterimol/B2: 3.64884	Sterimol/B3: 3.70606
Sterimol/B4: 9.96101	Sterimol/L: 18.8204

Surface and Volume Properties
Accessible surface: 660.578	Positive charged surface: 419.731	Negative charged surface: 240.847	Volume: 359.875
Hydrophobic surface: 548.13	Hydrophilic surface: 112.448

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00377629
ASINEX-ZINC04847600