MMsINC Database Search


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MMsINC code: MMs00078411

Type: Neutral
Formula: C₁₇H₁₈N₂O₄S

SMILES:

S(CC(OCC)=O)C=1NC(=O)CC(C=1C#N)c1ccc(OC)cc1

InChI:

InChI=1/C17H18N2O4S/c1-3-23-16(21)10-24-17-14(9-18)13(8-15(20)19-17)11-4-6-12(22-2)7-5-11/h4-7,13H,3,8,10H2,1-2H3,(H,19,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8984 kcal/mol

Physical Properties
Molecular Weight: 346.407 g/mol	logS: -4.28973	SlogP: 2.33018	Reactive groups: 1

Topological Properties
Globularity: 0.0791921	Sterimol/B1: 4.45168	Sterimol/B2: 4.5125	Sterimol/B3: 5.43588
Sterimol/B4: 6.39047	Sterimol/L: 17.2168

Surface and Volume Properties
Accessible surface: 605.045	Positive charged surface: 373.702	Negative charged surface: 231.342	Volume: 315.5
Hydrophobic surface: 388.861	Hydrophilic surface: 216.184

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.