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MMsINC code: MMs00026667

Type: Ionized
Formula: C₁₅H₂₃N₂O₄S-

SMILES:

S(CC)C1CCN(C(=O)C2CCN(CC2)C(=O)C)C1C(=O)[O-]

InChI:

InChI=1/C15H24N2O4S/c1-3-22-12-6-9-17(13(12)15(20)21)14(19)11-4-7-16(8-5-11)10(2)18/h11-13H,3-9H2,1-2H3,(H,20,21)/p-1/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9329 kcal/mol

Physical Properties
Molecular Weight: 327.425 g/mol	logS: -1.96591	SlogP: -0.2826	Reactive groups: 0

Topological Properties
Globularity: 0.0534795	Sterimol/B1: 2.67762	Sterimol/B2: 2.93314	Sterimol/B3: 3.92798
Sterimol/B4: 6.15675	Sterimol/L: 17.9285

Surface and Volume Properties
Accessible surface: 573.361	Positive charged surface: 375.598	Negative charged surface: 197.762	Volume: 306.25
Hydrophobic surface: 387.856	Hydrophilic surface: 185.505

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs00026666
ANALYTICONDISCOVERY-ZINC03839581