MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00999213

Type: Neutral
Formula: C₁₅H₁₈N₂O₃S

SMILES:

S(=O)(=O)(N(CC)c1ccc(OCC)cc1)c1cccnc1

InChI:

InChI=1/C15H18N2O3S/c1-3-17(13-7-9-14(10-8-13)20-4-2)21(18,19)15-6-5-11-16-12-15/h5-12H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.038 kcal/mol

Physical Properties
Molecular Weight: 306.386 g/mol	logS: -2.56896	SlogP: 2.6955	Reactive groups: 0

Topological Properties
Globularity: 0.0880659	Sterimol/B1: 2.12403	Sterimol/B2: 2.93823	Sterimol/B3: 6.04391
Sterimol/B4: 7.31139	Sterimol/L: 14.5629

Surface and Volume Properties
Accessible surface: 527.764	Positive charged surface: 333.15	Negative charged surface: 194.614	Volume: 284.375
Hydrophobic surface: 405.024	Hydrophilic surface: 122.74

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.