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MMsINC code: MMs01379347

Type: Neutral
Formula: C₁₉H₂₄N₃O₃S₂+

SMILES:

S(=O)(=O)(N(CC)CC)c1cc2[nH+]c(S)n(c2cc1)-c1ccccc1OCC

InChI:

InChI=1/C19H23N3O3S2/c1-4-21(5-2)27(23,24)14-11-12-16-15(13-14)20-19(26)22(16)17-9-7-8-10-18(17)25-6-3/h7-13H,4-6H2,1-3H3,(H,20,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7961 kcal/mol

Physical Properties
Molecular Weight: 406.551 g/mol	logS: -6.06335	SlogP: 3.1625	Reactive groups: 0

Topological Properties
Globularity: 0.0995121	Sterimol/B1: 3.28697	Sterimol/B2: 4.64232	Sterimol/B3: 5.56725
Sterimol/B4: 5.80053	Sterimol/L: 16.9545

Surface and Volume Properties
Accessible surface: 653.057	Positive charged surface: 405.942	Negative charged surface: 247.115	Volume: 380.25
Hydrophobic surface: 452.276	Hydrophilic surface: 200.781

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01379348
ENAMINE-ZINC03335209