MMsINC Database Search


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MMsINC code: MMs01589596

Type: Ionized
Formula: C₁₅H₂₅N₂O₄S+

SMILES:

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

InChI:

InChI=1/C15H24N2O4S/c1-15(2,17-8-10-21-11-9-17)12-16-22(18,19)14-6-4-13(20-3)5-7-14/h4-7,16H,8-12H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6072 kcal/mol

Physical Properties
Molecular Weight: 329.441 g/mol	logS: -2.09264	SlogP: -0.3328	Reactive groups: 0

Topological Properties
Globularity: 0.218192	Sterimol/B1: 2.09003	Sterimol/B2: 5.44036	Sterimol/B3: 5.50376
Sterimol/B4: 6.5196	Sterimol/L: 13.857

Surface and Volume Properties
Accessible surface: 526.988	Positive charged surface: 379.587	Negative charged surface: 147.401	Volume: 313.875
Hydrophobic surface: 391.683	Hydrophilic surface: 135.305

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs01589595
ENAMINE-ZINC05120430