MMsINC Database Search


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MMsINC code: MMs01671884

Type: Neutral
Formula: C₁₇H₁₆N₂O₂S

SMILES:

s1c2c(nc1-c1ccc(OCC(=O)NCC)cc1)cccc2

InChI:

InChI=1/C17H16N2O2S/c1-2-18-16(20)11-21-13-9-7-12(8-10-13)17-19-14-5-3-4-6-15(14)22-17/h3-10H,2,11H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3029 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -5.30581	SlogP: 3.4782	Reactive groups: 0

Topological Properties
Globularity: 0.00431763	Sterimol/B1: 2.37536	Sterimol/B2: 2.37615	Sterimol/B3: 3.06574
Sterimol/B4: 5.92133	Sterimol/L: 20.8698

Surface and Volume Properties
Accessible surface: 584.728	Positive charged surface: 347.908	Negative charged surface: 236.82	Volume: 297.25
Hydrophobic surface: 476.777	Hydrophilic surface: 107.951

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.