MMsINC Database Search


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

MMsINC code: MMs02600856

Type: Neutral
Formula: C₁₆H₂₀N₂O₂S

SMILES:

S\1\C(=C\c2ccc(OCC)cc2)\C(=O)N(CC)/C/1=N/CC

InChI:

InChI=1/C16H20N2O2S/c1-4-17-16-18(5-2)15(19)14(21-16)11-12-7-9-13(10-8-12)20-6-3/h7-11H,4-6H2,1-3H3/b14-11-,17-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.978 kcal/mol

Physical Properties
Molecular Weight: 304.414 g/mol	logS: -4.11145	SlogP: 3.3974	Reactive groups: 0

Topological Properties
Globularity: 0.0360274	Sterimol/B1: 2.4194	Sterimol/B2: 3.19356	Sterimol/B3: 3.56881
Sterimol/B4: 8.87722	Sterimol/L: 16.6518

Surface and Volume Properties
Accessible surface: 577.607	Positive charged surface: 386.901	Negative charged surface: 190.706	Volume: 301.125
Hydrophobic surface: 442.015	Hydrophilic surface: 135.592

Pharmacophoric Properties
Hydrogen bond donors: 0	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.