MMsINC Database Search


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

MMsINC code: MMs01843163

Type: Neutral
Formula: C₁₇H₂₃N₃O₃S

SMILES:

S=C(Nc1ccc(cc1)CC)N1CCNC(=O)C1CC(OCC)=O

InChI:

InChI=1/C17H23N3O3S/c1-3-12-5-7-13(8-6-12)19-17(24)20-10-9-18-16(22)14(20)11-15(21)23-4-2/h5-8,14H,3-4,9-11H2,1-2H3,(H,18,22)(H,19,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.314 kcal/mol

Physical Properties
Molecular Weight: 349.455 g/mol	logS: -4.70363	SlogP: 1.69937	Reactive groups: 1

Topological Properties
Globularity: 0.107835	Sterimol/B1: 3.9408	Sterimol/B2: 4.59232	Sterimol/B3: 5.7834
Sterimol/B4: 6.81352	Sterimol/L: 15.1176

Surface and Volume Properties
Accessible surface: 613.182	Positive charged surface: 413.628	Negative charged surface: 199.554	Volume: 329.125
Hydrophobic surface: 427.4	Hydrophilic surface: 185.782

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.