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MMsINC code: MMs00698003

Type: Neutral
Formula: C₁₄H₁₆N₂O₄S

SMILES:

S(C1CC(=O)N(CCCC)C1=O)c1ncccc1C(O)=O

InChI:

InChI=1/C14H16N2O4S/c1-2-3-7-16-11(17)8-10(13(16)18)21-12-9(14(19)20)5-4-6-15-12/h4-6,10H,2-3,7-8H2,1H3,(H,19,20)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9197 kcal/mol

Physical Properties
Molecular Weight: 308.358 g/mol	logS: -2.95765	SlogP: 1.7995	Reactive groups: 0

Topological Properties
Globularity: 0.0706565	Sterimol/B1: 3.25118	Sterimol/B2: 3.55308	Sterimol/B3: 3.62098
Sterimol/B4: 6.38296	Sterimol/L: 15.8498

Surface and Volume Properties
Accessible surface: 530.975	Positive charged surface: 353.012	Negative charged surface: 177.963	Volume: 275.5
Hydrophobic surface: 333.551	Hydrophilic surface: 197.424

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00698004
CHEMBRIDGE-ZINC01796240