MMsINC Database Search


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MMsINC code: MMs00665565

Type: Neutral
Formula: C₁₉H₁₈N₂O₃S

SMILES:

S=C1NC(C(C(=O)C)=C(N1)c1ccccc1)c1cc(OC)c(O)cc1

InChI:

InChI=1/C19H18N2O3S/c1-11(22)16-17(12-6-4-3-5-7-12)20-19(25)21-18(16)13-8-9-14(23)15(10-13)24-2/h3-10,18,23H,1-2H3,(H2,20,21,25)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5162 kcal/mol

Physical Properties
Molecular Weight: 354.43 g/mol	logS: -5.11371	SlogP: 3.0154	Reactive groups: 1

Topological Properties
Globularity: 0.163471	Sterimol/B1: 2.28215	Sterimol/B2: 4.66893	Sterimol/B3: 4.87615
Sterimol/B4: 8.69802	Sterimol/L: 14.8691

Surface and Volume Properties
Accessible surface: 578.257	Positive charged surface: 330.225	Negative charged surface: 248.031	Volume: 326.875
Hydrophobic surface: 388.154	Hydrophilic surface: 190.103

Pharmacophoric Properties
Hydrogen bond donors: 3	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.