MMsINC Database Search


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

MMsINC code: MMs00334137

Type: Neutral
Formula: C₁₅H₁₈N₂O₃S

SMILES:

S(=O)(=O)(NCc1cccnc1)c1cc(ccc1OC)CC

InChI:

InChI=1/C15H18N2O3S/c1-3-12-6-7-14(20-2)15(9-12)21(18,19)17-11-13-5-4-8-16-10-13/h4-10,17H,3,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6694 kcal/mol

Physical Properties
Molecular Weight: 306.386 g/mol	logS: -2.77214	SlogP: 2.39747	Reactive groups: 0

Topological Properties
Globularity: 0.136376	Sterimol/B1: 2.13721	Sterimol/B2: 2.95012	Sterimol/B3: 5.62169
Sterimol/B4: 7.41837	Sterimol/L: 15.2689

Surface and Volume Properties
Accessible surface: 542.044	Positive charged surface: 355.597	Negative charged surface: 186.447	Volume: 283.25
Hydrophobic surface: 420.622	Hydrophilic surface: 121.422

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.