MMsINC Database Search


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

MMsINC code: MMs03488129

Type: Ionized
Formula: C₂₅H₂₉N₂O₃S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)C\C=C\c1ccccc1)c1c2c(cccc2)c(OCC)cc1

InChI:

InChI=1/C25H28N2O3S/c1-2-30-24-14-15-25(23-13-7-6-12-22(23)24)31(28,29)27-19-17-26(18-20-27)16-8-11-21-9-4-3-5-10-21/h3-15H,2,16-20H2,1H3/p+1/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.684 kcal/mol

Physical Properties
Molecular Weight: 437.584 g/mol	logS: -5.84997	SlogP: 2.8411	Reactive groups: 0

Topological Properties
Globularity: 0.103683	Sterimol/B1: 2.25872	Sterimol/B2: 2.92767	Sterimol/B3: 6.24328
Sterimol/B4: 9.88976	Sterimol/L: 18.7845

Surface and Volume Properties
Accessible surface: 748.234	Positive charged surface: 485.41	Negative charged surface: 253.587	Volume: 432.125
Hydrophobic surface: 647.127	Hydrophilic surface: 101.107

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:

Parent related molecule:

MMs03488128
PUBCHEM-ZINC06013500