MMsINC Database Search


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MMsINC code: MMs00620385

Type: Neutral
Formula: C₁₈H₂₁ClN₃S+

SMILES:

Clc1ccccc1NC(=S)N1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C18H20ClN3S/c19-16-8-4-5-9-17(16)20-18(23)22-12-10-21(11-13-22)14-15-6-2-1-3-7-15/h1-9H,10-14H2,(H,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4658 kcal/mol

Physical Properties
Molecular Weight: 346.906 g/mol	logS: -5.30031	SlogP: 2.7039	Reactive groups: 0

Topological Properties
Globularity: 0.12903	Sterimol/B1: 2.47368	Sterimol/B2: 4.17315	Sterimol/B3: 4.68604
Sterimol/B4: 8.27676	Sterimol/L: 14.6433

Surface and Volume Properties
Accessible surface: 602.432	Positive charged surface: 331.582	Negative charged surface: 270.849	Volume: 339.75
Hydrophobic surface: 506.896	Hydrophilic surface: 95.536

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00620386
CHEMBRIDGE-ZINC00455093