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MMsINC code: MMs01606590

Type: Neutral
Formula: C₁₈H₂₂N₃O₃S₂+

SMILES:

S(Cc1cc(ccc1OC)C)c1[nH+]c2cc(S(=O)(=O)N)ccc2n1CC

InChI:

InChI=1/C18H21N3O3S2/c1-4-21-16-7-6-14(26(19,22)23)10-15(16)20-18(21)25-11-13-9-12(2)5-8-17(13)24-3/h5-10H,4,11H2,1-3H3,(H2,19,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.39006 kcal/mol

Physical Properties
Molecular Weight: 392.524 g/mol	logS: -6.14336	SlogP: 3.26482	Reactive groups: 0

Topological Properties
Globularity: 0.052332	Sterimol/B1: 2.48114	Sterimol/B2: 3.87607	Sterimol/B3: 3.92923
Sterimol/B4: 8.03997	Sterimol/L: 17.9865

Surface and Volume Properties
Accessible surface: 626.426	Positive charged surface: 395.106	Negative charged surface: 231.32	Volume: 360.125
Hydrophobic surface: 400.027	Hydrophilic surface: 226.399

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01606592
ENAMINE-ZINC05270604