MMsINC Database Search


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MMsINC code: MMs00174985

Type: Neutral
Formula: C₁₆H₁₄N₂O₂S

SMILES:

S(=O)(=O)(Nc1c2c(nccc2)ccc1C)c1ccccc1

InChI:

InChI=1/C16H14N2O2S/c1-12-9-10-15-14(8-5-11-17-15)16(12)18-21(19,20)13-6-3-2-4-7-13/h2-11,18H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9204 kcal/mol

Physical Properties
Molecular Weight: 298.366 g/mol	logS: -3.79573	SlogP: 3.34402	Reactive groups: 0

Topological Properties
Globularity: 0.247336	Sterimol/B1: 2.65925	Sterimol/B2: 2.89153	Sterimol/B3: 5.99694
Sterimol/B4: 6.41552	Sterimol/L: 13.4135

Surface and Volume Properties
Accessible surface: 479.916	Positive charged surface: 276.653	Negative charged surface: 201.009	Volume: 270.5
Hydrophobic surface: 392.104	Hydrophilic surface: 87.812

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.