MMsINC Database Search


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

MMsINC code: MMs01177289

Type: Neutral
Formula: C₂₃H₃₀N₃O₃S+

SMILES:

S(=O)(=O)(N(Cc1n(ccc1)C)CCC[NH+]1CCOCC1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C23H29N3O3S/c1-24-11-4-8-22(24)19-26(13-5-12-25-14-16-29-17-15-25)30(27,28)23-10-9-20-6-2-3-7-21(20)18-23/h2-4,6-11,18H,5,12-17,19H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5197 kcal/mol

Physical Properties
Molecular Weight: 428.577 g/mol	logS: -3.80112	SlogP: 2.3	Reactive groups: 0

Topological Properties
Globularity: 0.0887023	Sterimol/B1: 2.47843	Sterimol/B2: 2.84351	Sterimol/B3: 5.95949
Sterimol/B4: 9.91923	Sterimol/L: 17.5476

Surface and Volume Properties
Accessible surface: 697.193	Positive charged surface: 470.361	Negative charged surface: 215.41	Volume: 421.625
Hydrophobic surface: 591.966	Hydrophilic surface: 105.227

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

Ions/Tautomers related molecules

MMs01177290
COMGENEX-ZINC06669095