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MMsINC code: MMs01225556

Type: Neutral
Formula: C₁₄H₂₂N₃O₃S+

SMILES:

S(=O)(=O)(N)c1ccc(NC(=O)C[NH+]2CCCCCC2)cc1

InChI:

InChI=1/C14H21N3O3S/c15-21(19,20)13-7-5-12(6-8-13)16-14(18)11-17-9-3-1-2-4-10-17/h5-8H,1-4,9-11H2,(H,16,18)(H2,15,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.2599 kcal/mol

Physical Properties
Molecular Weight: 312.414 g/mol	logS: -2.643	SlogP: -0.2686	Reactive groups: 0

Topological Properties
Globularity: 0.0506959	Sterimol/B1: 3.08823	Sterimol/B2: 3.36041	Sterimol/B3: 3.81436
Sterimol/B4: 4.45136	Sterimol/L: 17.2915

Surface and Volume Properties
Accessible surface: 557.353	Positive charged surface: 366.674	Negative charged surface: 190.679	Volume: 291.5
Hydrophobic surface: 362.973	Hydrophilic surface: 194.38

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01225558
ENAMINE-ZINC00146348