MMsINC Database Search


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MMsINC code: MMs00611928

Type: Neutral
Formula: C₁₉H₁₈N₂O₂S

SMILES:

s1cc(nc1C)-c1cc(NC(=O)c2ccccc2OCC)ccc1

InChI:

InChI=1/C19H18N2O2S/c1-3-23-18-10-5-4-9-16(18)19(22)21-15-8-6-7-14(11-15)17-12-24-13(2)20-17/h4-12H,3H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6166 kcal/mol

Physical Properties
Molecular Weight: 338.431 g/mol	logS: -4.98956	SlogP: 4.76952	Reactive groups: 0

Topological Properties
Globularity: 0.0579532	Sterimol/B1: 2.36803	Sterimol/B2: 2.45069	Sterimol/B3: 4.8204
Sterimol/B4: 9.26984	Sterimol/L: 15.7457

Surface and Volume Properties
Accessible surface: 614.108	Positive charged surface: 356.015	Negative charged surface: 258.093	Volume: 324.375
Hydrophobic surface: 553.702	Hydrophilic surface: 60.406

Pharmacophoric Properties
Hydrogen bond donors: 1	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.