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MMsINC code: MMs00785281

Type: Ionized
Formula: C₁₅H₂₂N₃O₂S+

SMILES:

S=C(NC(=O)c1ccc(cc1)C)NCC[NH+]1CCOCC1

InChI:

InChI=1/C15H21N3O2S/c1-12-2-4-13(5-3-12)14(19)17-15(21)16-6-7-18-8-10-20-11-9-18/h2-5H,6-11H2,1H3,(H2,16,17,19,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3409 kcal/mol

Physical Properties
Molecular Weight: 308.426 g/mol	logS: -3.6334	SlogP: -0.48558	Reactive groups: 0

Topological Properties
Globularity: 0.0249536	Sterimol/B1: 2.70167	Sterimol/B2: 3.38276	Sterimol/B3: 3.39595
Sterimol/B4: 5.85002	Sterimol/L: 18.7737

Surface and Volume Properties
Accessible surface: 581.788	Positive charged surface: 405.563	Negative charged surface: 176.225	Volume: 305.5
Hydrophobic surface: 426.286	Hydrophilic surface: 155.502

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:

MMs00785280
CHEMBRIDGE-ZINC04755851