MMsINC Database Search


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MMsINC code: MMs02326508

Type: Neutral
Formula: C₁₅H₁₂N₂S

SMILES:

S=C(Nc1ccccc1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C15H12N2S/c18-15(17-11-6-2-1-3-7-11)13-10-16-14-9-5-4-8-12(13)14/h1-10,16H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6674 kcal/mol

Physical Properties
Molecular Weight: 252.341 g/mol	logS: -4.87973	SlogP: 3.9555	Reactive groups: 0

Topological Properties
Globularity: 0.0239275	Sterimol/B1: 2.78994	Sterimol/B2: 2.79407	Sterimol/B3: 3.67852
Sterimol/B4: 4.89586	Sterimol/L: 15.1832

Surface and Volume Properties
Accessible surface: 464.668	Positive charged surface: 231.367	Negative charged surface: 228.19	Volume: 242.625
Hydrophobic surface: 359.23	Hydrophilic surface: 105.438

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.