MMsINC Database Search


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MMsINC code: MMs01502755

Type: Neutral
Formula: C₁₆H₁₂N₂O₂S

SMILES:

s1ccnc1NC(=O)c1ccc(Oc2ccccc2)cc1

InChI:

InChI=1/C16H12N2O2S/c19-15(18-16-17-10-11-21-16)12-6-8-14(9-7-12)20-13-4-2-1-3-5-13/h1-11H,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3235 kcal/mol

Physical Properties
Molecular Weight: 296.35 g/mol	logS: -4.60895	SlogP: 4.1877	Reactive groups: 0

Topological Properties
Globularity: 0.0550679	Sterimol/B1: 2.3353	Sterimol/B2: 2.51588	Sterimol/B3: 4.57405
Sterimol/B4: 5.28961	Sterimol/L: 17.9704

Surface and Volume Properties
Accessible surface: 521.549	Positive charged surface: 282.697	Negative charged surface: 238.852	Volume: 270.875
Hydrophobic surface: 452.66	Hydrophilic surface: 68.889

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.