MMsINC Database Search


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

MMsINC code: MMs02924947

Type: Neutral
Formula: C₁₇H₂₀N₂OS

SMILES:

S=C(Nc1cccc(C)c1C)NCC(O)c1ccccc1

InChI:

InChI=1/C17H20N2OS/c1-12-7-6-10-15(13(12)2)19-17(21)18-11-16(20)14-8-4-3-5-9-14/h3-10,16,20H,11H2,1-2H3,(H2,18,19,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.736 kcal/mol

Physical Properties
Molecular Weight: 300.426 g/mol	logS: -4.84458	SlogP: 3.41894	Reactive groups: 0

Topological Properties
Globularity: 0.0422634	Sterimol/B1: 3.16874	Sterimol/B2: 3.28448	Sterimol/B3: 4.01482
Sterimol/B4: 5.52824	Sterimol/L: 17.7037

Surface and Volume Properties
Accessible surface: 561.323	Positive charged surface: 323.38	Negative charged surface: 237.943	Volume: 301.75
Hydrophobic surface: 445.634	Hydrophilic surface: 115.689

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.