MMsINC Database Search


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MMsINC code: MMs02287287

Type: Ionized
Formula: C₁₅H₂₂NO₃S+

SMILES:

S(CCC[NH+]1CCOCC1)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C15H21NO3S/c1-18-15(17)13-3-5-14(6-4-13)20-12-2-7-16-8-10-19-11-9-16/h3-6H,2,7-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0285 kcal/mol

Physical Properties
Molecular Weight: 296.411 g/mol	logS: -3.15476	SlogP: 0.8705	Reactive groups: 0

Topological Properties
Globularity: 0.0256466	Sterimol/B1: 2.57126	Sterimol/B2: 2.7456	Sterimol/B3: 3.99862
Sterimol/B4: 6.12111	Sterimol/L: 18.7912

Surface and Volume Properties
Accessible surface: 572.767	Positive charged surface: 430.496	Negative charged surface: 142.271	Volume: 293.75
Hydrophobic surface: 459.621	Hydrophilic surface: 113.146

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs02287286
NCID-ZINC01646654