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MMsINC code: MMs01414983

Type: Neutral
Formula: C₁₉H₂₄N₃O₃S₂+

SMILES:

S(CCOc1ccccc1)c1[nH+]c2cc(S(=O)(=O)N)ccc2n1CCCC

InChI:

InChI=1/C19H23N3O3S2/c1-2-3-11-22-18-10-9-16(27(20,23)24)14-17(18)21-19(22)26-13-12-25-15-7-5-4-6-8-15/h4-10,14H,2-3,11-13H2,1H3,(H2,20,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.5481 kcal/mol

Physical Properties
Molecular Weight: 406.551 g/mol	logS: -6.41287	SlogP: 3.3404	Reactive groups: 0

Topological Properties
Globularity: 0.084415	Sterimol/B1: 2.55112	Sterimol/B2: 2.70509	Sterimol/B3: 5.81625
Sterimol/B4: 10.1153	Sterimol/L: 19.7861

Surface and Volume Properties
Accessible surface: 703.372	Positive charged surface: 427.034	Negative charged surface: 276.338	Volume: 379.125
Hydrophobic surface: 466.003	Hydrophilic surface: 237.369

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

MMs01414986
ENAMINE-ZINC03393076