MMsINC Database Search


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MMsINC code: MMs00067521

Type: Neutral
Formula: C₁₄H₁₆N₂O₂S

SMILES:

S(=O)(=O)(NCc1cccnc1)c1ccc(cc1)CC

InChI:

InChI=1/C14H16N2O2S/c1-2-12-5-7-14(8-6-12)19(17,18)16-11-13-4-3-9-15-10-13/h3-10,16H,2,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.0951 kcal/mol

Physical Properties
Molecular Weight: 276.36 g/mol	logS: -2.72176	SlogP: 2.38887	Reactive groups: 0

Topological Properties
Globularity: 0.0787634	Sterimol/B1: 3.31247	Sterimol/B2: 3.79606	Sterimol/B3: 4.21914
Sterimol/B4: 5.21155	Sterimol/L: 16.6378

Surface and Volume Properties
Accessible surface: 508.157	Positive charged surface: 312.842	Negative charged surface: 195.315	Volume: 260.75
Hydrophobic surface: 384.611	Hydrophilic surface: 123.546

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.