MMsINC Database Search


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MMsINC code: MMs00651197

Type: Neutral
Formula: C₂₁H₁₆N₂O₂S

SMILES:

s1cccc1-c1nc2c(cccc2)c(c1)C(=O)Nc1ccccc1OC

InChI:

InChI=1/C21H16N2O2S/c1-25-19-10-5-4-9-17(19)23-21(24)15-13-18(20-11-6-12-26-20)22-16-8-3-2-7-14(15)16/h2-13H,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.231 kcal/mol

Physical Properties
Molecular Weight: 360.437 g/mol	logS: -6.01152	SlogP: 5.2242	Reactive groups: 0

Topological Properties
Globularity: 0.0293137	Sterimol/B1: 2.22709	Sterimol/B2: 4.25255	Sterimol/B3: 4.36683
Sterimol/B4: 9.41611	Sterimol/L: 15.3733

Surface and Volume Properties
Accessible surface: 611.751	Positive charged surface: 336.477	Negative charged surface: 269.601	Volume: 336.625
Hydrophobic surface: 560.317	Hydrophilic surface: 51.434

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.