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MMsINC code: MMs01626318

Type: Neutral
Formula: C₁₈H₂₄N₃O₃S₂+

SMILES:

s1cccc1S(=O)(=O)Nc1ccc(cc1)C(=O)N(C)C1CC[NH+](CC1)C

InChI:

InChI=1/C18H23N3O3S2/c1-20-11-9-16(10-12-20)21(2)18(22)14-5-7-15(8-6-14)19-26(23,24)17-4-3-13-25-17/h3-8,13,16,19H,9-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.072 kcal/mol

Physical Properties
Molecular Weight: 394.54 g/mol	logS: -3.47775	SlogP: 1.298	Reactive groups: 0

Topological Properties
Globularity: 0.0545876	Sterimol/B1: 3.36598	Sterimol/B2: 4.17285	Sterimol/B3: 4.30263
Sterimol/B4: 4.83708	Sterimol/L: 19.0263

Surface and Volume Properties
Accessible surface: 643.742	Positive charged surface: 419.426	Negative charged surface: 224.316	Volume: 364.875
Hydrophobic surface: 484.74	Hydrophilic surface: 159.002

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

MMs01626319
ENAMINE-ZINC05602320