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MMsINC code: MMs01616754

Type: Neutral
Formula: C₁₇H₂₁ClN₃S+

SMILES:

Clc1ccc(cc1)C[NH+]1CCN(\N=C(\C)/c2sccc2)CC1

InChI:

InChI=1/C17H20ClN3S/c1-14(17-3-2-12-22-17)19-21-10-8-20(9-11-21)13-15-4-6-16(18)7-5-15/h2-7,12H,8-11,13H2,1H3/p+1/b19-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7112 kcal/mol

Physical Properties
Molecular Weight: 334.895 g/mol	logS: -3.89599	SlogP: 2.7926	Reactive groups: 0

Topological Properties
Globularity: 0.0763777	Sterimol/B1: 2.5729	Sterimol/B2: 2.77312	Sterimol/B3: 4.86825
Sterimol/B4: 7.06489	Sterimol/L: 18.4377

Surface and Volume Properties
Accessible surface: 596.71	Positive charged surface: 345.656	Negative charged surface: 251.054	Volume: 327.25
Hydrophobic surface: 573.256	Hydrophilic surface: 23.454

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules

MMs01616755
ENAMINE-ZINC05479940