MMsINC Database Search


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MMsINC code: MMs00260787

Type: Neutral
Formula: C₁₇H₁₈N₂O₄S

SMILES:

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

InChI:

InChI=1/C17H18N2O4S/c1-2-7-23-16(22)10-24-17-14(9-18)13(8-15(21)19-17)11-3-5-12(20)6-4-11/h3-6,13,20H,2,7-8,10H2,1H3,(H,19,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0239 kcal/mol

Physical Properties
Molecular Weight: 346.407 g/mol	logS: -4.07917	SlogP: 2.41728	Reactive groups: 1

Topological Properties
Globularity: 0.0661428	Sterimol/B1: 4.56181	Sterimol/B2: 4.90097	Sterimol/B3: 5.20042
Sterimol/B4: 5.28294	Sterimol/L: 18.4249

Surface and Volume Properties
Accessible surface: 606.494	Positive charged surface: 356.122	Negative charged surface: 250.371	Volume: 316.375
Hydrophobic surface: 348.291	Hydrophilic surface: 258.203

Pharmacophoric Properties
Hydrogen bond donors: 2	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.