MMsINC Database Search


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MMsINC code: MMs02165957

Type: Neutral
Formula: C₁₅H₁₅Cl₂N₂S₂+

SMILES:

Clc1sc(Cl)cc1CSc1ccccc1C1=[NH+]CCCN1

InChI:

InChI=1/C15H14Cl2N2S2/c16-13-8-10(14(17)21-13)9-20-12-5-2-1-4-11(12)15-18-6-3-7-19-15/h1-2,4-5,8H,3,6-7,9H2,(H,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.82744 kcal/mol

Physical Properties
Molecular Weight: 358.337 g/mol	logS: -6.48615	SlogP: 3.4341	Reactive groups: 0

Topological Properties
Globularity: 0.0950334	Sterimol/B1: 3.069	Sterimol/B2: 3.69118	Sterimol/B3: 3.81237
Sterimol/B4: 8.96041	Sterimol/L: 14.3447

Surface and Volume Properties
Accessible surface: 555.786	Positive charged surface: 282.284	Negative charged surface: 273.502	Volume: 309.125
Hydrophobic surface: 485.688	Hydrophilic surface: 70.098

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

MMs02165958
MAYBRIDGE-ZINC04323439