MMsINC Database Search


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MMsINC code: MMs00431672

Type: Neutral
Formula: C₁₈H₁₆ClN₂S+

SMILES:

Clc1nc2cc(SC)ccc2cc1\C=C\c1[n+](cccc1)C

InChI:

InChI=1/C18H16ClN2S/c1-21-10-4-3-5-15(21)8-6-14-11-13-7-9-16(22-2)12-17(13)20-18(14)19/h3-12H,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.596 kcal/mol

Physical Properties
Molecular Weight: 327.859 g/mol	logS: -5.05205	SlogP: 4.9642	Reactive groups: 0

Topological Properties
Globularity: 0.00563497	Sterimol/B1: 2.08468	Sterimol/B2: 2.19966	Sterimol/B3: 2.75037
Sterimol/B4: 8.42382	Sterimol/L: 18.6232

Surface and Volume Properties
Accessible surface: 563.026	Positive charged surface: 290.914	Negative charged surface: 266.898	Volume: 307.875
Hydrophobic surface: 451.143	Hydrophilic surface: 111.883

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: no related molecules available.