MMsINC Database Search


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MMsINC code: MMs02344606

Type: Neutral
Formula: C₁₆H₁₆N₂O₂S

SMILES:

S(=O)(=O)(N\N=C\C=C\c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C16H16N2O2S/c1-14-9-11-16(12-10-14)21(19,20)18-17-13-5-8-15-6-3-2-4-7-15/h2-13,18H,1H3/b8-5+,17-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1686 kcal/mol

Physical Properties
Molecular Weight: 300.382 g/mol	logS: -4.49238	SlogP: 2.97252	Reactive groups: 0

Topological Properties
Globularity: 0.0594489	Sterimol/B1: 2.28039	Sterimol/B2: 2.6545	Sterimol/B3: 4.94265
Sterimol/B4: 8.12851	Sterimol/L: 16.3244

Surface and Volume Properties
Accessible surface: 570.894	Positive charged surface: 296.374	Negative charged surface: 274.52	Volume: 285.125
Hydrophobic surface: 460.663	Hydrophilic surface: 110.231

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.