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MMsINC code: MMs00748992

Type: Neutral
Formula: C₁₄H₁₈N₂O₃S

SMILES:

S=C(Nc1cc(ccc1C)C(O)=O)NC(=O)CCCC

InChI:

InChI=1/C14H18N2O3S/c1-3-4-5-12(17)16-14(20)15-11-8-10(13(18)19)7-6-9(11)2/h6-8H,3-5H2,1-2H3,(H,18,19)(H2,15,16,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7509 kcal/mol

Physical Properties
Molecular Weight: 294.375 g/mol	logS: -4.4199	SlogP: 2.69642	Reactive groups: 0

Topological Properties
Globularity: 0.0232501	Sterimol/B1: 2.81706	Sterimol/B2: 3.45329	Sterimol/B3: 4.59148
Sterimol/B4: 5.71923	Sterimol/L: 17.0652

Surface and Volume Properties
Accessible surface: 547.793	Positive charged surface: 347.662	Negative charged surface: 200.131	Volume: 274.75
Hydrophobic surface: 327.39	Hydrophilic surface: 220.403

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00748993
CHEMBRIDGE-ZINC02999095