MMsINC Database Search


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MMsINC code: MMs02219561

Type: Neutral
Formula: C₁₄H₁₀N₂S

SMILES:

s1c2ncc(\N=C\c3ccccc3)cc2cc1

InChI:

InChI=1/C14H10N2S/c1-2-4-11(5-3-1)9-15-13-8-12-6-7-17-14(12)16-10-13/h1-10H/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1617 kcal/mol

Physical Properties
Molecular Weight: 238.314 g/mol	logS: -4.31641	SlogP: 4.0469	Reactive groups: 0

Topological Properties
Globularity: 0.022192	Sterimol/B1: 2.60062	Sterimol/B2: 2.94858	Sterimol/B3: 3.32309
Sterimol/B4: 4.20545	Sterimol/L: 15.9404

Surface and Volume Properties
Accessible surface: 465.204	Positive charged surface: 237.461	Negative charged surface: 222.36	Volume: 229.125
Hydrophobic surface: 424.388	Hydrophilic surface: 40.816

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.