MMsINC Database Search


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MMsINC code: MMs00497488

Type: Neutral
Formula: C₁₈H₁₄ClN₂S+

SMILES:

Clc1ccccc1Cn1c2c([nH+]c1-c1sccc1)cccc2

InChI:

InChI=1/C18H13ClN2S/c19-14-7-2-1-6-13(14)12-21-16-9-4-3-8-15(16)20-18(21)17-10-5-11-22-17/h1-11H,12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8457 kcal/mol

Physical Properties
Molecular Weight: 325.843 g/mol	logS: -6.4846	SlogP: 5.152	Reactive groups: 0

Topological Properties
Globularity: 0.225997	Sterimol/B1: 2.55901	Sterimol/B2: 2.86285	Sterimol/B3: 6.50058
Sterimol/B4: 8.87202	Sterimol/L: 12.1745

Surface and Volume Properties
Accessible surface: 543.069	Positive charged surface: 260.2	Negative charged surface: 282.869	Volume: 304
Hydrophobic surface: 502.727	Hydrophilic surface: 40.342

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00497489
CHEMBLOCK-ZINC00099229