MMsINC Database Search


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MMsINC code: MMs00333605

Type: Neutral
Formula: C₁₄H₁₆N₂O₃S

SMILES:

S(=O)(=O)(Nc1cccnc1)c1cc(ccc1OC)CC

InChI:

InChI=1/C14H16N2O3S/c1-3-11-6-7-13(19-2)14(9-11)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)=54.7251 kcal/mol

Physical Properties
Molecular Weight: 292.359 g/mol	logS: -2.8281	SlogP: 2.45337	Reactive groups: 0

Topological Properties
Globularity: 0.318155	Sterimol/B1: 2.98665	Sterimol/B2: 3.55422	Sterimol/B3: 5.37803
Sterimol/B4: 8.28698	Sterimol/L: 11.0176

Surface and Volume Properties
Accessible surface: 491.309	Positive charged surface: 327.421	Negative charged surface: 163.888	Volume: 266.125
Hydrophobic surface: 377.452	Hydrophilic surface: 113.857

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.