MMsINC Database Search


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MMsINC code: MMs01000678

Type: Neutral
Formula: C₁₄H₁₆N₂O₃S

SMILES:

S(=O)(=O)(Nc1cccnc1)c1cc(C)c(OCC)cc1

InChI:

InChI=1/C14H16N2O3S/c1-3-19-14-7-6-13(9-11(14)2)20(17,18)16-12-5-4-8-15-10-12/h4-10,16H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6497 kcal/mol

Physical Properties
Molecular Weight: 292.359 g/mol	logS: -2.32664	SlogP: 2.58952	Reactive groups: 0

Topological Properties
Globularity: 0.133949	Sterimol/B1: 3.49578	Sterimol/B2: 3.87876	Sterimol/B3: 4.12198
Sterimol/B4: 6.77815	Sterimol/L: 13.5189

Surface and Volume Properties
Accessible surface: 516.785	Positive charged surface: 338.599	Negative charged surface: 178.186	Volume: 267.75
Hydrophobic surface: 391.681	Hydrophilic surface: 125.104

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.