MMsINC Database Search


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

MMsINC code: MMs00971140

Type: Ionized
Formula: C₂₀H₃₀N₃O₂S+

SMILES:

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

InChI:

InChI=1/C20H29N3O2S/c1-4-6-12-22(3)13-11-21-19(24)15-26-18-14-20(25)23(5-2)17-10-8-7-9-16(17)18/h7-10,14H,4-6,11-13,15H2,1-3H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8181 kcal/mol

Physical Properties
Molecular Weight: 376.545 g/mol	logS: -4.58411	SlogP: 1.5582	Reactive groups: 0

Topological Properties
Globularity: 0.0419573	Sterimol/B1: 2.76286	Sterimol/B2: 3.34222	Sterimol/B3: 4.71245
Sterimol/B4: 6.73996	Sterimol/L: 21.0617

Surface and Volume Properties
Accessible surface: 709.303	Positive charged surface: 504.901	Negative charged surface: 204.402	Volume: 389.25
Hydrophobic surface: 518.24	Hydrophilic surface: 191.063

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:

MMs00971139
CHEMDIV-ZINC04936708