MMsINC Database Search


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MMsINC code: MMs02256953

Type: Neutral
Formula: C₂₀H₁₄N₂S

SMILES:

S1c2c(Nc3c1cccc3)cc(cc2)-c1n2c(C=CC=C2)cc1

InChI:

InChI=1/C20H14N2S/c1-2-7-19-16(6-1)21-17-13-14(8-11-20(17)23-19)18-10-9-15-5-3-4-12-22(15)18/h1-13,21H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1887 kcal/mol

Physical Properties
Molecular Weight: 314.412 g/mol	logS: -5.39537	SlogP: 5.8608	Reactive groups: 0

Topological Properties
Globularity: 0.0237606	Sterimol/B1: 2.097	Sterimol/B2: 3.66756	Sterimol/B3: 3.96208
Sterimol/B4: 5.45876	Sterimol/L: 17.3281

Surface and Volume Properties
Accessible surface: 538.339	Positive charged surface: 265.655	Negative charged surface: 272.685	Volume: 300.75
Hydrophobic surface: 479.103	Hydrophilic surface: 59.236

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.