MMsINC Database Search


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

MMsINC code: MMs03951063

Type: Ionized
Formula: C₁₄H₁₈NO₃S-

SMILES:

S1CC(NC1c1ccc(OCCCC)cc1)C(=O)[O-]

InChI:

InChI=1/C14H19NO3S/c1-2-3-8-18-11-6-4-10(5-7-11)13-15-12(9-19-13)14(16)17/h4-7,12-13,15H,2-3,8-9H2,1H3,(H,16,17)/p-1/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1348 kcal/mol

Physical Properties
Molecular Weight: 280.368 g/mol	logS: -3.4977	SlogP: 1.4145	Reactive groups: 0

Topological Properties
Globularity: 0.0351949	Sterimol/B1: 3.68257	Sterimol/B2: 3.94147	Sterimol/B3: 3.97835
Sterimol/B4: 5.03968	Sterimol/L: 17.5082

Surface and Volume Properties
Accessible surface: 539.465	Positive charged surface: 335.124	Negative charged surface: 204.342	Volume: 268.25
Hydrophobic surface: 366.581	Hydrophilic surface: 172.884

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs03951062
VITASM-ZINC02499698