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MMsINC code: MMs01496602

Type: Neutral
Formula: C₁₇H₂₈N₃O₃S+

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(NC(=O)C[NH+]2CCCCC2)cc1

InChI:

InChI=1/C17H27N3O3S/c1-3-20(4-2)24(22,23)16-10-8-15(9-11-16)18-17(21)14-19-12-6-5-7-13-19/h8-11H,3-7,12-14H2,1-2H3,(H,18,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5792 kcal/mol

Physical Properties
Molecular Weight: 354.495 g/mol	logS: -2.7826	SlogP: 0.7244	Reactive groups: 0

Topological Properties
Globularity: 0.0551911	Sterimol/B1: 2.37658	Sterimol/B2: 3.21601	Sterimol/B3: 4.77211
Sterimol/B4: 6.51552	Sterimol/L: 18.4567

Surface and Volume Properties
Accessible surface: 623.553	Positive charged surface: 443.003	Negative charged surface: 180.55	Volume: 351.375
Hydrophobic surface: 468.134	Hydrophilic surface: 155.419

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

MMs01496603
ENAMINE-ZINC03536889