MMsINC Database Search


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MMsINC code: MMs01625272

Type: Neutral
Formula: C₁₇H₁₆N₂O₂S

SMILES:

s1c2cc(NC(=O)c3ccccc3OCC)ccc2nc1C

InChI:

InChI=1/C17H16N2O2S/c1-3-21-15-7-5-4-6-13(15)17(20)19-12-8-9-14-16(10-12)22-11(2)18-14/h4-10H,3H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8008 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -4.40986	SlogP: 4.25572	Reactive groups: 0

Topological Properties
Globularity: 0.0231338	Sterimol/B1: 2.23411	Sterimol/B2: 2.48201	Sterimol/B3: 3.57754
Sterimol/B4: 8.78634	Sterimol/L: 16.7454

Surface and Volume Properties
Accessible surface: 566.953	Positive charged surface: 337.143	Negative charged surface: 229.81	Volume: 294.5
Hydrophobic surface: 490.213	Hydrophilic surface: 76.74

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.