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MMsINC code: MMs00842391

Type: Neutral
Formula: C₁₄H₁₈N₂O₃S

SMILES:

S(CC(=O)N1CCCCCC1)c1ncccc1C(O)=O

InChI:

InChI=1/C14H18N2O3S/c17-12(16-8-3-1-2-4-9-16)10-20-13-11(14(18)19)6-5-7-15-13/h5-7H,1-4,8-10H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5978 kcal/mol

Physical Properties
Molecular Weight: 294.375 g/mol	logS: -2.4513	SlogP: 2.2745	Reactive groups: 0

Topological Properties
Globularity: 0.0524931	Sterimol/B1: 2.84829	Sterimol/B2: 3.27474	Sterimol/B3: 3.56418
Sterimol/B4: 6.3716	Sterimol/L: 14.6549

Surface and Volume Properties
Accessible surface: 514.629	Positive charged surface: 366.593	Negative charged surface: 148.036	Volume: 271.375
Hydrophobic surface: 368.923	Hydrophilic surface: 145.706

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00842392
CHEMDIV-ZINC00217942