MMsINC Database Search


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MMsINC code: MMs01082821

Type: Neutral
Formula: C₁₇H₁₈N₂O₃S

SMILES:

s1cccc1\C=C(\NC(=O)c1ccccc1)/C(=O)NCCOC

InChI:

InChI=1/C17H18N2O3S/c1-22-10-9-18-17(21)15(12-14-8-5-11-23-14)19-16(20)13-6-3-2-4-7-13/h2-8,11-12H,9-10H2,1H3,(H,18,21)(H,19,20)/b15-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.623 kcal/mol

Physical Properties
Molecular Weight: 330.408 g/mol	logS: -3.99216	SlogP: 2.2816	Reactive groups: 0

Topological Properties
Globularity: 0.0524281	Sterimol/B1: 2.53565	Sterimol/B2: 4.23544	Sterimol/B3: 4.31503
Sterimol/B4: 7.37385	Sterimol/L: 17.1035

Surface and Volume Properties
Accessible surface: 590.717	Positive charged surface: 363.81	Negative charged surface: 226.907	Volume: 310.5
Hydrophobic surface: 519.927	Hydrophilic surface: 70.79

Pharmacophoric Properties
Hydrogen bond donors: 2	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.