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MMsINC code: MMs00925912

Type: Ionized
Formula: C₁₅H₂₄N₃O₃S+

SMILES:

S(=O)(=O)(NCCNC(=O)C[NH+]1CCCC1)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.8799 kcal/mol

Physical Properties
Molecular Weight: 326.441 g/mol	logS: -2.29523	SlogP: -0.93178	Reactive groups: 0

Topological Properties
Globularity: 0.0556578	Sterimol/B1: 2.29622	Sterimol/B2: 3.23101	Sterimol/B3: 4.07838
Sterimol/B4: 8.10832	Sterimol/L: 17.7421

Surface and Volume Properties
Accessible surface: 607.098	Positive charged surface: 428.462	Negative charged surface: 178.636	Volume: 314.5
Hydrophobic surface: 454.725	Hydrophilic surface: 152.373

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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Parent related molecule:

MMs00925911
CHEMDIV-ZINC04100187