MMsINC Database Search


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MMsINC code: MMs00051536

Type: Neutral
Formula: C₁₇H₂₀NO₅S+

SMILES:

S(O)(=O)(=O)C\C(=C\c1ccc(OC)cc1)\c1cc[n+](cc1)CCO

InChI:

InChI=1/C17H19NO5S/c1-23-17-4-2-14(3-5-17)12-16(13-24(20,21)22)15-6-8-18(9-7-15)10-11-19/h2-9,12,19H,10-11,13H2,1H3/p+1/b16-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.658 kcal/mol

Physical Properties
Molecular Weight: 350.415 g/mol	logS: -2.12162	SlogP: 1.1041	Reactive groups: 0

Topological Properties
Globularity: 0.135394	Sterimol/B1: 3.59777	Sterimol/B2: 3.72624	Sterimol/B3: 5.95752
Sterimol/B4: 6.97983	Sterimol/L: 13.9329

Surface and Volume Properties
Accessible surface: 585.005	Positive charged surface: 410.336	Negative charged surface: 174.669	Volume: 319.375
Hydrophobic surface: 383.633	Hydrophilic surface: 201.372

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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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Ions/Tautomers related molecules

MMs00051537
APOLLO-ZINC02379710