MMsINC Database Search


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MMsINC code: MMs00262618

Type: Neutral
Formula: C₁₆H₁₄N₂OS

SMILES:

S(C(C(=O)NCC#N)c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H14N2OS/c17-11-12-18-16(19)15(13-7-3-1-4-8-13)20-14-9-5-2-6-10-14/h1-10,15H,12H2,(H,18,19)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9719 kcal/mol

Physical Properties
Molecular Weight: 282.367 g/mol	logS: -4.72412	SlogP: 3.25528	Reactive groups: 0

Topological Properties
Globularity: 0.133328	Sterimol/B1: 2.92035	Sterimol/B2: 3.61405	Sterimol/B3: 3.64637
Sterimol/B4: 8.76373	Sterimol/L: 14.4065

Surface and Volume Properties
Accessible surface: 525.848	Positive charged surface: 274.997	Negative charged surface: 250.852	Volume: 276
Hydrophobic surface: 381.392	Hydrophilic surface: 144.456

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.