MMsINC Database Search


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MMsINC code: MMs03381416

Type: Neutral
Formula: C₁₆H₉Cl₃N₂S

SMILES:

Clc1ccc(Cl)cc1Sc1nc(ccn1)-c1ccc(Cl)cc1

InChI:

InChI=1/C16H9Cl3N2S/c17-11-3-1-10(2-4-11)14-7-8-20-16(21-14)22-15-9-12(18)5-6-13(15)19/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.909 kcal/mol

Physical Properties
Molecular Weight: 367.687 g/mol	logS: -8.33279	SlogP: 6.255	Reactive groups: 0

Topological Properties
Globularity: 0.0523591	Sterimol/B1: 2.79657	Sterimol/B2: 4.53822	Sterimol/B3: 4.63521
Sterimol/B4: 5.50536	Sterimol/L: 17.8252

Surface and Volume Properties
Accessible surface: 563.834	Positive charged surface: 204.326	Negative charged surface: 354.961	Volume: 302.375
Hydrophobic surface: 510.522	Hydrophilic surface: 53.312

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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: no related molecules available.