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MMsINC code: MMs00842385

Type: Neutral
Formula: C₁₄H₂₀N₂O₃S

SMILES:

S(CC(=O)N(CCC)CCC)c1ncccc1C(O)=O

InChI:

InChI=1/C14H20N2O3S/c1-3-8-16(9-4-2)12(17)10-20-13-11(14(18)19)6-5-7-15-13/h5-7H,3-4,8-10H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0858 kcal/mol

Physical Properties
Molecular Weight: 296.391 g/mol	logS: -2.55334	SlogP: 2.5205	Reactive groups: 0

Topological Properties
Globularity: 0.0463857	Sterimol/B1: 2.15526	Sterimol/B2: 2.61306	Sterimol/B3: 3.49677
Sterimol/B4: 8.463	Sterimol/L: 15.4195

Surface and Volume Properties
Accessible surface: 551.265	Positive charged surface: 378.084	Negative charged surface: 173.181	Volume: 286
Hydrophobic surface: 358.711	Hydrophilic surface: 192.554

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

MMs00842386
CHEMDIV-ZINC00217932