MMsINC Database Search


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

MMsINC code: MMs00971111

Type: Ionized
Formula: C₂₁H₃₂N₃O₂S+

SMILES:

S(CC(=O)NCC[NH+](CCCC)CC)C1=CC(=O)N(c2c1cccc2)CC

InChI:

InChI=1/C21H31N3O2S/c1-4-7-13-23(5-2)14-12-22-20(25)16-27-19-15-21(26)24(6-3)18-11-9-8-10-17(18)19/h8-11,15H,4-7,12-14,16H2,1-3H3,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9493 kcal/mol

Physical Properties
Molecular Weight: 390.572 g/mol	logS: -4.91132	SlogP: 1.9483	Reactive groups: 0

Topological Properties
Globularity: 0.0396712	Sterimol/B1: 2.51588	Sterimol/B2: 3.57255	Sterimol/B3: 5.23682
Sterimol/B4: 6.87439	Sterimol/L: 21.0502

Surface and Volume Properties
Accessible surface: 736.846	Positive charged surface: 516.435	Negative charged surface: 220.411	Volume: 405.875
Hydrophobic surface: 549.469	Hydrophilic surface: 187.377

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

Parent related molecule:

MMs00971110
CHEMDIV-ZINC04936643