MMsINC Database Search


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

MMsINC code: MMs00437844

Type: Ionized
Formula: C₁₇H₂₄NO₃S+

SMILES:

s1cccc1COc1ccc(cc1OC)C[NH2+]C(CO)(C)C

InChI:

InChI=1/C17H23NO3S/c1-17(2,12-19)18-10-13-6-7-15(16(9-13)20-3)21-11-14-5-4-8-22-14/h4-9,18-19H,10-12H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0443 kcal/mol

Physical Properties
Molecular Weight: 322.449 g/mol	logS: -3.2282	SlogP: 2.7028	Reactive groups: 0

Topological Properties
Globularity: 0.0616274	Sterimol/B1: 2.44462	Sterimol/B2: 2.74576	Sterimol/B3: 4.64649
Sterimol/B4: 7.07012	Sterimol/L: 18.5925

Surface and Volume Properties
Accessible surface: 619.173	Positive charged surface: 417.057	Negative charged surface: 202.116	Volume: 324
Hydrophobic surface: 511.926	Hydrophilic surface: 107.247

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:

MMs00437843
ASINEX-ZINC05019655