MMsINC Database Search


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MMsINC code: MMs00121622

Type: Neutral
Formula: C₁₇H₁₄ClN₂S+

SMILES:

Clc1ccc(cc1)-c1n2CCSc2[n+](c1)-c1ccccc1

InChI:

InChI=1/C17H14ClN2S/c18-14-8-6-13(7-9-14)16-12-20(15-4-2-1-3-5-15)17-19(16)10-11-21-17/h1-9,12H,10-11H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4597 kcal/mol

Physical Properties
Molecular Weight: 313.832 g/mol	logS: -6.47804	SlogP: 4.4573	Reactive groups: 0

Topological Properties
Globularity: 0.0398009	Sterimol/B1: 2.97128	Sterimol/B2: 3.03583	Sterimol/B3: 3.93067
Sterimol/B4: 6.97688	Sterimol/L: 16.3396

Surface and Volume Properties
Accessible surface: 532.282	Positive charged surface: 278.507	Negative charged surface: 253.774	Volume: 290.625
Hydrophobic surface: 462.701	Hydrophilic surface: 69.581

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.