MMsINC Database Search


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MMsINC code: MMs01413721

Type: Neutral
Formula: C₁₇H₁₆N₂O₂S

SMILES:

s1c2cc(ccc2nc1)C(=O)NCCc1ccc(OC)cc1

InChI:

InChI=1/C17H16N2O2S/c1-21-14-5-2-12(3-6-14)8-9-18-17(20)13-4-7-15-16(10-13)22-11-19-15/h2-7,10-11H,8-9H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5433 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -4.09587	SlogP: 3.27737	Reactive groups: 0

Topological Properties
Globularity: 0.0352374	Sterimol/B1: 2.91943	Sterimol/B2: 3.18938	Sterimol/B3: 4.40221
Sterimol/B4: 4.58592	Sterimol/L: 20.6054

Surface and Volume Properties
Accessible surface: 573.174	Positive charged surface: 355.689	Negative charged surface: 217.485	Volume: 294.625
Hydrophobic surface: 464.44	Hydrophilic surface: 108.734

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.