MMsINC Database Search


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MMsINC code: MMs00525865

Type: Neutral
Formula: C₁₉H₁₈N₂O₃S

SMILES:

S=C1NC(C(C(OCC)=O)=C(N1)c1ccccc1)c1ccc(O)cc1

InChI:

InChI=1/C19H18N2O3S/c1-2-24-18(23)15-16(12-6-4-3-5-7-12)20-19(25)21-17(15)13-8-10-14(22)11-9-13/h3-11,17,22H,2H2,1H3,(H2,20,21,25)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5306 kcal/mol

Physical Properties
Molecular Weight: 354.43 g/mol	logS: -5.46	SlogP: 2.9809	Reactive groups: 0

Topological Properties
Globularity: 0.190416	Sterimol/B1: 2.51212	Sterimol/B2: 3.97672	Sterimol/B3: 4.6588
Sterimol/B4: 10.7105	Sterimol/L: 14.4281

Surface and Volume Properties
Accessible surface: 579.501	Positive charged surface: 337.235	Negative charged surface: 242.266	Volume: 328
Hydrophobic surface: 380.408	Hydrophilic surface: 199.093

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