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MMsINC code: MMs00730744

Type: Ionized
Formula: C₁₆H₁₉ClN₃O₄S+

SMILES:

Clc1c2c(sc1C(=O)NCCC[NH+]1CCOCC1)cc([N+](=O)[O-])cc2

InChI:

InChI=1/C16H18ClN3O4S/c17-14-12-3-2-11(20(22)23)10-13(12)25-15(14)16(21)18-4-1-5-19-6-8-24-9-7-19/h2-3,10H,1,4-9H2,(H,18,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8159 kcal/mol

Physical Properties
Molecular Weight: 384.864 g/mol	logS: -5.07563	SlogP: 1.4979	Reactive groups: 0

Topological Properties
Globularity: 0.0193616	Sterimol/B1: 3.11798	Sterimol/B2: 3.29076	Sterimol/B3: 5.34962
Sterimol/B4: 5.5809	Sterimol/L: 20.131

Surface and Volume Properties
Accessible surface: 622.516	Positive charged surface: 356.903	Negative charged surface: 260.329	Volume: 331.125
Hydrophobic surface: 459.733	Hydrophilic surface: 162.783

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:

MMs00730743
CHEMBRIDGE-ZINC02872825