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MMsINC code: MMs00893287

Type: Neutral
Formula: C₁₄H₁₆N₂O₅S

SMILES:

S(=O)(=O)(N1CCCC1C(O)=O)c1cc2CCC(=O)Nc2cc1

InChI:

InChI=1/C14H16N2O5S/c17-13-6-3-9-8-10(4-5-11(9)15-13)22(20,21)16-7-1-2-12(16)14(18)19/h4-5,8,12H,1-3,6-7H2,(H,15,17)(H,18,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3195 kcal/mol

Physical Properties
Molecular Weight: 324.357 g/mol	logS: -2.11454	SlogP: 0.80897	Reactive groups: 0

Topological Properties
Globularity: 0.13039	Sterimol/B1: 3.24442	Sterimol/B2: 3.363	Sterimol/B3: 4.64813
Sterimol/B4: 5.54312	Sterimol/L: 14.0486

Surface and Volume Properties
Accessible surface: 501.402	Positive charged surface: 318.871	Negative charged surface: 182.531	Volume: 270.25
Hydrophobic surface: 310.295	Hydrophilic surface: 191.107

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00893288
CHEMDIV-ZINC02929128