MMsINC Database Search


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MMsINC code: MMs00019637

Type: Neutral
Formula: C₁₄H₁₀N₂S

SMILES:

s1nnc(c1-c1ccccc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.569 kcal/mol

Physical Properties
Molecular Weight: 238.314 g/mol	logS: -4.86951	SlogP: 3.8721	Reactive groups: 0

Topological Properties
Globularity: 0.123338	Sterimol/B1: 2.37662	Sterimol/B2: 2.75358	Sterimol/B3: 3.70455
Sterimol/B4: 7.67589	Sterimol/L: 11.9633

Surface and Volume Properties
Accessible surface: 433.431	Positive charged surface: 240.961	Negative charged surface: 192.47	Volume: 226.5
Hydrophobic surface: 387.228	Hydrophilic surface: 46.203

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.