MMsINC Database Search


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MMsINC code: MMs02204539

Type: Neutral
Formula: C₁₆H₁₆N₂O₃S

SMILES:

S(O)(=O)(=O)c1ccc(N2N=C(CC2C)c2ccccc2)cc1

InChI:

InChI=1/C16H16N2O3S/c1-12-11-16(13-5-3-2-4-6-13)17-18(12)14-7-9-15(10-8-14)22(19,20)21/h2-10,12H,11H2,1H3,(H,19,20,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4922 kcal/mol

Physical Properties
Molecular Weight: 316.381 g/mol	logS: -3.78933	SlogP: 2.3705	Reactive groups: 0

Topological Properties
Globularity: 0.0235974	Sterimol/B1: 2.43075	Sterimol/B2: 2.48037	Sterimol/B3: 3.76238
Sterimol/B4: 7.74597	Sterimol/L: 16.8539

Surface and Volume Properties
Accessible surface: 545.936	Positive charged surface: 279.44	Negative charged surface: 266.497	Volume: 285.25
Hydrophobic surface: 392.185	Hydrophilic surface: 153.751

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02204540
NANOSIN-ZINC04256122