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MMsINC code: MMs00842396

Type: Ionized
Formula: C₁₆H₁₉N₂O₃S-

SMILES:

S(CC(=O)NCCC=1CCCCC=1)c1ncccc1C(=O)[O-]

InChI:

InChI=1/C16H20N2O3S/c19-14(17-10-8-12-5-2-1-3-6-12)11-22-15-13(16(20)21)7-4-9-18-15/h4-5,7,9H,1-3,6,8,10-11H2,(H,17,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.4269 kcal/mol

Physical Properties
Molecular Weight: 319.405 g/mol	logS: -3.82917	SlogP: 1.5439	Reactive groups: 0

Topological Properties
Globularity: 0.0277075	Sterimol/B1: 2.25391	Sterimol/B2: 3.88974	Sterimol/B3: 4.26428
Sterimol/B4: 5.39345	Sterimol/L: 17.7585

Surface and Volume Properties
Accessible surface: 567.681	Positive charged surface: 365.091	Negative charged surface: 202.59	Volume: 299.875
Hydrophobic surface: 409.026	Hydrophilic surface: 158.655

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

search links for this molecule:

Parent related molecule:

MMs00842395
CHEMDIV-ZINC00217945