MMsINC Database Search


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MMsINC code: MMs03923329

Type: Neutral
Formula: C₁₄H₁₄N₂O₂S

SMILES:

S(=O)(=O)(\N=C(/NC)\c1ccccc1)c1ccccc1

InChI:

InChI=1/C14H14N2O2S/c1-15-14(12-8-4-2-5-9-12)16-19(17,18)13-10-6-3-7-11-13/h2-11H,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0173 kcal/mol

Physical Properties
Molecular Weight: 274.344 g/mol	logS: -3.67273	SlogP: 2.0415	Reactive groups: 0

Topological Properties
Globularity: 0.143152	Sterimol/B1: 2.44572	Sterimol/B2: 3.1055	Sterimol/B3: 4.31784
Sterimol/B4: 7.80073	Sterimol/L: 13.9062

Surface and Volume Properties
Accessible surface: 499.168	Positive charged surface: 298.99	Negative charged surface: 200.177	Volume: 253.5
Hydrophobic surface: 438.437	Hydrophilic surface: 60.731

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.