MMsINC Database Search


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MMsINC code: MMs00061176

Type: Ionized
Formula: C₁₅H₂₄N₃O₃S+

SMILES:

S(=O)(=O)(N(C)C1CC[NH+](CC1)C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C15H23N3O3S/c1-12(19)16-13-4-6-15(7-5-13)22(20,21)18(3)14-8-10-17(2)11-9-14/h4-7,14H,8-11H2,1-3H3,(H,16,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.0522 kcal/mol

Physical Properties
Molecular Weight: 326.441 g/mol	logS: -1.93377	SlogP: -0.0574	Reactive groups: 0

Topological Properties
Globularity: 0.082719	Sterimol/B1: 2.66702	Sterimol/B2: 3.08657	Sterimol/B3: 4.6568
Sterimol/B4: 7.28353	Sterimol/L: 16.8301

Surface and Volume Properties
Accessible surface: 563.371	Positive charged surface: 402.692	Negative charged surface: 160.679	Volume: 313.125
Hydrophobic surface: 411.427	Hydrophilic surface: 151.944

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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Parent related molecule:

MMs00061175
ASINEX-ZINC00034951