MMsINC Database Search


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MMsINC code: MMs00267688

Type: Neutral
Formula: C₁₉H₂₃N₂O₃S+

SMILES:

S(O)(=O)(=O)CCC[n+]1c2cc(ccc2n(CC)c1C)-c1ccccc1

InChI:

InChI=1/C19H22N2O3S/c1-3-20-15(2)21(12-7-13-25(22,23)24)19-14-17(10-11-18(19)20)16-8-5-4-6-9-16/h4-6,8-11,14H,3,7,12-13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6503 kcal/mol

Physical Properties
Molecular Weight: 359.47 g/mol	logS: -4.53641	SlogP: 3.16912	Reactive groups: 0

Topological Properties
Globularity: 0.0629146	Sterimol/B1: 2.47048	Sterimol/B2: 2.61065	Sterimol/B3: 3.98212
Sterimol/B4: 12.2345	Sterimol/L: 14.4856

Surface and Volume Properties
Accessible surface: 613.727	Positive charged surface: 344.704	Negative charged surface: 259.719	Volume: 341.375
Hydrophobic surface: 435.196	Hydrophilic surface: 178.531

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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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Ions/Tautomers related molecules

MMs00267689
ASINEX-ZINC02288457