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MMsINC code: MMs03856254

Type: Ionized
Formula: C₁₅H₂₁N₂O₃S-

SMILES:

S(CCC(NC(=O)NCCCc1ccccc1)C(=O)[O-])C

InChI:

InChI=1/C15H22N2O3S/c1-21-11-9-13(14(18)19)17-15(20)16-10-5-8-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3,(H,18,19)(H2,16,17,20)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.5415 kcal/mol

Physical Properties
Molecular Weight: 309.41 g/mol	logS: -3.08541	SlogP: 0.78997	Reactive groups: 1

Topological Properties
Globularity: 0.0514769	Sterimol/B1: 2.38585	Sterimol/B2: 3.2721	Sterimol/B3: 3.61109
Sterimol/B4: 8.91917	Sterimol/L: 16.7342

Surface and Volume Properties
Accessible surface: 606.921	Positive charged surface: 357.567	Negative charged surface: 249.354	Volume: 303.625
Hydrophobic surface: 426.675	Hydrophilic surface: 180.246

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs03856253
PUBCHEM-ZINC06762828