MMsINC Database Search


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

MMsINC code: MMs01617225

Type: Ionized
Formula: C₂₁H₃₀N₃O₂S+

SMILES:

S(=O)(=O)(NC(CN1CC[NH+](CC1)Cc1ccccc1)(C)C)c1ccccc1

InChI:

InChI=1/C21H29N3O2S/c1-21(2,22-27(25,26)20-11-7-4-8-12-20)18-24-15-13-23(14-16-24)17-19-9-5-3-6-10-19/h3-12,22H,13-18H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6146 kcal/mol

Physical Properties
Molecular Weight: 388.556 g/mol	logS: -3.56541	SlogP: 1.4106	Reactive groups: 0

Topological Properties
Globularity: 0.0952507	Sterimol/B1: 2.18931	Sterimol/B2: 3.79519	Sterimol/B3: 4.51001
Sterimol/B4: 9.47936	Sterimol/L: 17.1779

Surface and Volume Properties
Accessible surface: 649.989	Positive charged surface: 423.909	Negative charged surface: 226.08	Volume: 392.5
Hydrophobic surface: 539.69	Hydrophilic surface: 110.299

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01617224
ENAMINE-ZINC05497154