MMsINC Database Search


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MMsINC code: MMs01753599

Type: Neutral
Formula: C₁₆H₁₂ClN₂S+

SMILES:

Clc1ccc(cc1)C=1n2c3c([n+](c2SC=1)C)cccc3

InChI:

InChI=1/C16H12ClN2S/c1-18-13-4-2-3-5-14(13)19-15(10-20-16(18)19)11-6-8-12(17)9-7-11/h2-10H,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6048 kcal/mol

Physical Properties
Molecular Weight: 299.805 g/mol	logS: -5.58479	SlogP: 4.24809	Reactive groups: 0

Topological Properties
Globularity: 0.0716222	Sterimol/B1: 3.36078	Sterimol/B2: 3.3858	Sterimol/B3: 4.0457
Sterimol/B4: 6.72764	Sterimol/L: 14.1537

Surface and Volume Properties
Accessible surface: 498.532	Positive charged surface: 251.292	Negative charged surface: 247.241	Volume: 271.75
Hydrophobic surface: 453.052	Hydrophilic surface: 45.48

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.