MMsINC Database Search


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MMsINC code: MMs00077965

Type: Neutral
Formula: C₁₇H₁₈N₂O₄S

SMILES:

s1cccc1C(=O)Nc1cc(C(OC)=O)c(N2CCOCC2)cc1

InChI:

InChI=1/C17H18N2O4S/c1-22-17(21)13-11-12(18-16(20)15-3-2-10-24-15)4-5-14(13)19-6-8-23-9-7-19/h2-5,10-11H,6-9H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.132 kcal/mol

Physical Properties
Molecular Weight: 346.407 g/mol	logS: -3.76216	SlogP: 2.6236	Reactive groups: 0

Topological Properties
Globularity: 0.0537451	Sterimol/B1: 2.24884	Sterimol/B2: 3.19305	Sterimol/B3: 4.11991
Sterimol/B4: 8.79733	Sterimol/L: 17.0075

Surface and Volume Properties
Accessible surface: 588.341	Positive charged surface: 396.256	Negative charged surface: 192.086	Volume: 312.625
Hydrophobic surface: 500.507	Hydrophilic surface: 87.834

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.