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MMsINC code: MMs01497942

Type: Neutral
Formula: C₁₆H₁₉ClN₃O₃S₂+

SMILES:

Clc1ccccc1NC(=O)C[NH+]1CCN(S(=O)(=O)c2sccc2)CC1

InChI:

InChI=1/C16H18ClN3O3S2/c17-13-4-1-2-5-14(13)18-15(21)12-19-7-9-20(10-8-19)25(22,23)16-6-3-11-24-16/h1-6,11H,7-10,12H2,(H,18,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5843 kcal/mol

Physical Properties
Molecular Weight: 400.931 g/mol	logS: -4.01651	SlogP: 0.9294	Reactive groups: 0

Topological Properties
Globularity: 0.0941599	Sterimol/B1: 3.68958	Sterimol/B2: 3.89189	Sterimol/B3: 4.01918
Sterimol/B4: 6.52967	Sterimol/L: 15.509

Surface and Volume Properties
Accessible surface: 592.227	Positive charged surface: 322.012	Negative charged surface: 270.215	Volume: 344.125
Hydrophobic surface: 487.285	Hydrophilic surface: 104.942

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

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Ions/Tautomers related molecules

MMs01497943
ENAMINE-ZINC03539119