MMsINC Database Search


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

MMsINC code: MMs00467258

Type: Neutral
Formula: C₁₈H₂₄N₂O₄S

SMILES:

S1C2N(C(C(=O)NC(C)C)C1(C)C)C(=O)c1c2ccc(OC)c1OC

InChI:

InChI=1/C18H24N2O4S/c1-9(2)19-15(21)14-18(3,4)25-17-10-7-8-11(23-5)13(24-6)12(10)16(22)20(14)17/h7-9,14,17H,1-6H3,(H,19,21)/t14-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.859 kcal/mol

Physical Properties
Molecular Weight: 364.466 g/mol	logS: -4.15104	SlogP: 2.6723	Reactive groups: 0

Topological Properties
Globularity: 0.0744343	Sterimol/B1: 2.60876	Sterimol/B2: 2.88124	Sterimol/B3: 4.5372
Sterimol/B4: 7.80898	Sterimol/L: 17.5597

Surface and Volume Properties
Accessible surface: 605.492	Positive charged surface: 425.058	Negative charged surface: 180.434	Volume: 343
Hydrophobic surface: 437.869	Hydrophilic surface: 167.623

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.