MMsINC Database Search


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MMsINC code: MMs02140784

Type: Neutral
Formula: C₁₈H₁₂N₂S₂

SMILES:

s1c(ccc1-c1scc(n1)-c1ccccc1)-c1ncccc1

InChI:

InChI=1/C18H12N2S2/c1-2-6-13(7-3-1)15-12-21-18(20-15)17-10-9-16(22-17)14-8-4-5-11-19-14/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2832 kcal/mol

Physical Properties
Molecular Weight: 320.44 g/mol	logS: -6.06374	SlogP: 5.6006	Reactive groups: 0

Topological Properties
Globularity: 2.12564e-07	Sterimol/B1: 2.18566	Sterimol/B2: 2.19258	Sterimol/B3: 2.96921
Sterimol/B4: 7.19363	Sterimol/L: 18.1454

Surface and Volume Properties
Accessible surface: 561.625	Positive charged surface: 270.401	Negative charged surface: 291.224	Volume: 296.5
Hydrophobic surface: 534.178	Hydrophilic surface: 27.447

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.