MMsINC Database Search


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MMsINC code: MMs00233709

Type: Neutral
Formula: C₁₇H₁₈N₂O₄S

SMILES:

S1\C(=C/c2ccccc2)\C(=O)N(CCC(=O)N2CCOCC2)C1=O

InChI:

InChI=1/C17H18N2O4S/c20-15(18-8-10-23-11-9-18)6-7-19-16(21)14(24-17(19)22)12-13-4-2-1-3-5-13/h1-5,12H,6-11H2/b14-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2807 kcal/mol

Physical Properties
Molecular Weight: 346.407 g/mol	logS: -3.22465	SlogP: 1.9718	Reactive groups: 0

Topological Properties
Globularity: 0.0416212	Sterimol/B1: 3.09593	Sterimol/B2: 3.8261	Sterimol/B3: 4.2269
Sterimol/B4: 5.0232	Sterimol/L: 18.8546

Surface and Volume Properties
Accessible surface: 580.329	Positive charged surface: 364.023	Negative charged surface: 216.306	Volume: 312.75
Hydrophobic surface: 432.73	Hydrophilic surface: 147.599

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.