MMsINC Database Search


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MMsINC code: MMs00632747

Type: Neutral
Formula: C₁₄H₁₄N₂OS

SMILES:

S(C)c1ccccc1NC(=O)Nc1ccccc1

InChI:

InChI=1/C14H14N2OS/c1-18-13-10-6-5-9-12(13)16-14(17)15-11-7-3-2-4-8-11/h2-10H,1H3,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6887 kcal/mol

Physical Properties
Molecular Weight: 258.345 g/mol	logS: -4.27345	SlogP: 4.0525	Reactive groups: 0

Topological Properties
Globularity: 0.0419002	Sterimol/B1: 2.51184	Sterimol/B2: 2.83012	Sterimol/B3: 3.63902
Sterimol/B4: 6.99773	Sterimol/L: 15.1034

Surface and Volume Properties
Accessible surface: 486.707	Positive charged surface: 269.591	Negative charged surface: 217.116	Volume: 248.875
Hydrophobic surface: 402.384	Hydrophilic surface: 84.323

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.