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MMsINC code: MMs01512421

Type: Neutral
Formula: C₂₃H₂₆N₃O₃S+

SMILES:

S(=O)(=O)(N(C)C)c1ccc(NC(=O)C[NH2+]C(c2ccccc2)c2ccccc2)cc1

InChI:

InChI=1/C23H25N3O3S/c1-26(2)30(28,29)21-15-13-20(14-16-21)25-22(27)17-24-23(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-16,23-24H,17H2,1-2H3,(H,25,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2342 kcal/mol

Physical Properties
Molecular Weight: 424.545 g/mol	logS: -4.77888	SlogP: 2.3239	Reactive groups: 0

Topological Properties
Globularity: 0.0528363	Sterimol/B1: 2.41357	Sterimol/B2: 5.56526	Sterimol/B3: 5.89338
Sterimol/B4: 5.94902	Sterimol/L: 18.8096

Surface and Volume Properties
Accessible surface: 731.728	Positive charged surface: 448.775	Negative charged surface: 282.953	Volume: 414.125
Hydrophobic surface: 606.9	Hydrophilic surface: 124.828

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01512422
ENAMINE-ZINC03567798