MMsINC Database Search


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MMsINC code: MMs00850567

Type: Neutral
Formula: C₁₆H₁₄N₂O₃S

SMILES:

s1cccc1CNC(=O)c1noc(c1)-c1ccccc1OC

InChI:

InChI=1/C16H14N2O3S/c1-20-14-7-3-2-6-12(14)15-9-13(18-21-15)16(19)17-10-11-5-4-8-22-11/h2-9H,10H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2574 kcal/mol

Physical Properties
Molecular Weight: 314.365 g/mol	logS: -4.35041	SlogP: 3.6081	Reactive groups: 0

Topological Properties
Globularity: 0.0303276	Sterimol/B1: 2.37783	Sterimol/B2: 2.91314	Sterimol/B3: 3.97287
Sterimol/B4: 7.2205	Sterimol/L: 17.878

Surface and Volume Properties
Accessible surface: 567.659	Positive charged surface: 317.314	Negative charged surface: 250.345	Volume: 285.125
Hydrophobic surface: 477.073	Hydrophilic surface: 90.586

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.