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MMsINC code: MMs01984176

Type: Neutral
Formula: C₁₇H₁₈N₂O₄S

SMILES:

S1\C(=C/c2ccccc2OCC(=O)N2CCCCC2)\C(=O)NC1=O

InChI:

InChI=1/C17H18N2O4S/c20-15(19-8-4-1-5-9-19)11-23-13-7-3-2-6-12(13)10-14-16(21)18-17(22)24-14/h2-3,6-7,10H,1,4-5,8-9,11H2,(H,18,21,22)/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.265 kcal/mol

Physical Properties
Molecular Weight: 346.407 g/mol	logS: -3.96177	SlogP: 2.4018	Reactive groups: 0

Topological Properties
Globularity: 0.0218998	Sterimol/B1: 2.75344	Sterimol/B2: 2.837	Sterimol/B3: 3.28825
Sterimol/B4: 8.11009	Sterimol/L: 18.0437

Surface and Volume Properties
Accessible surface: 577.051	Positive charged surface: 349.928	Negative charged surface: 227.123	Volume: 309.25
Hydrophobic surface: 376.697	Hydrophilic surface: 200.354

Pharmacophoric Properties
Hydrogen bond donors: 1	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.