MMsINC Database Search


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

MMsINC code: MMs01860597

Type: Neutral
Formula: C₂₂H₂₁N₃OS

SMILES:

s1c2n(nc(c2cc1C(=O)NCc1ccc(cc1)C)C)-c1cc(ccc1)C

InChI:

InChI=1/C22H21N3OS/c1-14-7-9-17(10-8-14)13-23-21(26)20-12-19-16(3)24-25(22(19)27-20)18-6-4-5-15(2)11-18/h4-12H,13H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3572 kcal/mol

Physical Properties
Molecular Weight: 375.496 g/mol	logS: -7.1319	SlogP: 5.20866	Reactive groups: 0

Topological Properties
Globularity: 0.0394903	Sterimol/B1: 3.19569	Sterimol/B2: 3.59581	Sterimol/B3: 3.65897
Sterimol/B4: 9.0345	Sterimol/L: 18.6029

Surface and Volume Properties
Accessible surface: 685.369	Positive charged surface: 372.636	Negative charged surface: 307.089	Volume: 367.75
Hydrophobic surface: 622.312	Hydrophilic surface: 63.057

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.