MMsINC Database Search


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

MMsINC code: MMs02458456

Type: Neutral
Formula: C₁₈H₂₀N₂O₂S

SMILES:

S1c2c(C(=O)c3c1cccc3O)c(NCCN(C)C)ccc2C

InChI:

InChI=1/C18H20N2O2S/c1-11-7-8-12(19-9-10-20(2)3)15-17(22)16-13(21)5-4-6-14(16)23-18(11)15/h4-8,19,21H,9-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.792 kcal/mol

Physical Properties
Molecular Weight: 328.436 g/mol	logS: -3.55461	SlogP: 3.36972	Reactive groups: 0

Topological Properties
Globularity: 0.0323923	Sterimol/B1: 2.4466	Sterimol/B2: 3.04792	Sterimol/B3: 3.32956
Sterimol/B4: 9.77426	Sterimol/L: 15.9834

Surface and Volume Properties
Accessible surface: 572.663	Positive charged surface: 400.991	Negative charged surface: 171.671	Volume: 317.75
Hydrophobic surface: 472.882	Hydrophilic surface: 99.781

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02458457
NCID-ZINC05390551