MMsINC Database Search


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MMsINC code: MMs00428104

Type: Neutral
Formula: C₁₅H₁₈N₂O₃S

SMILES:

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

InChI:

InChI=1/C15H18N2O3S/c1-11(2)14-9-13(6-7-15(14)20-3)21(18,19)17-12-5-4-8-16-10-12/h4-11,17H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5705 kcal/mol

Physical Properties
Molecular Weight: 306.386 g/mol	logS: -3.02987	SlogP: 3.0144	Reactive groups: 0

Topological Properties
Globularity: 0.272909	Sterimol/B1: 2.5388	Sterimol/B2: 4.18073	Sterimol/B3: 4.84218
Sterimol/B4: 7.59723	Sterimol/L: 12.7804

Surface and Volume Properties
Accessible surface: 515.178	Positive charged surface: 357.442	Negative charged surface: 157.736	Volume: 285.5
Hydrophobic surface: 377.229	Hydrophilic surface: 137.949

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.