MMsINC Database Search


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MMsINC code: MMs02305165

Type: Ionized
Formula: C₁₈H₂₈NO₃S+

SMILES:

S1CC(O)(CC1)C(OC(=O)CC[NH+](CC)CC)c1ccccc1

InChI:

InChI=1/C18H27NO3S/c1-3-19(4-2)12-10-16(20)22-17(15-8-6-5-7-9-15)18(21)11-13-23-14-18/h5-9,17,21H,3-4,10-14H2,1-2H3/p+1/t17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2711 kcal/mol

Physical Properties
Molecular Weight: 338.492 g/mol	logS: -3.3164	SlogP: 1.5492	Reactive groups: 1

Topological Properties
Globularity: 0.0808282	Sterimol/B1: 3.43613	Sterimol/B2: 3.97096	Sterimol/B3: 4.24633
Sterimol/B4: 7.98729	Sterimol/L: 14.5178

Surface and Volume Properties
Accessible surface: 628.508	Positive charged surface: 429.842	Negative charged surface: 198.666	Volume: 346.25
Hydrophobic surface: 475.666	Hydrophilic surface: 152.842

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

MMs02305164
NCID-ZINC01669025