MMsINC Database Search


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MMsINC code: MMs00173536

Type: Neutral
Formula: C₁₄H₁₆N₂O₃S

SMILES:

S(=O)(=O)(Nc1cccnc1)c1ccc(OC)c(C)c1C

InChI:

InChI=1/C14H16N2O3S/c1-10-11(2)14(7-6-13(10)19-3)20(17,18)16-12-5-4-8-15-9-12/h4-9,16H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.245 kcal/mol

Physical Properties
Molecular Weight: 292.359 g/mol	logS: -2.1599	SlogP: 2.50784	Reactive groups: 0

Topological Properties
Globularity: 0.265969	Sterimol/B1: 3.13333	Sterimol/B2: 3.21364	Sterimol/B3: 6.038
Sterimol/B4: 6.27922	Sterimol/L: 12.2544

Surface and Volume Properties
Accessible surface: 485.319	Positive charged surface: 325.952	Negative charged surface: 159.368	Volume: 264.625
Hydrophobic surface: 392.415	Hydrophilic surface: 92.904

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.