MMsINC Database Search


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MMsINC code: MMs00960793

Type: Neutral
Formula: C₁₃H₁₆N₂O₃S

SMILES:

S(=O)(=O)(Nc1c(cccc1C)C)c1c(noc1C)C

InChI:

InChI=1/C13H16N2O3S/c1-8-6-5-7-9(2)12(8)15-19(16,17)13-10(3)14-18-11(13)4/h5-7,15H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3872 kcal/mol

Physical Properties
Molecular Weight: 280.348 g/mol	logS: -2.64079	SlogP: 2.70908	Reactive groups: 0

Topological Properties
Globularity: 0.356459	Sterimol/B1: 2.1591	Sterimol/B2: 3.62258	Sterimol/B3: 4.81816
Sterimol/B4: 6.63399	Sterimol/L: 11.6848

Surface and Volume Properties
Accessible surface: 450.14	Positive charged surface: 241.241	Negative charged surface: 208.899	Volume: 252.125
Hydrophobic surface: 368.015	Hydrophilic surface: 82.125

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.