MMsINC Database Search


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MMsINC code: MMs02182207

Type: Neutral
Formula: C₁₆H₁₂N₂O₂S

SMILES:

s1c2c(nc1/C(=C/c1ccccc1O)/C(=O)N)cccc2

InChI:

InChI=1/C16H12N2O2S/c17-15(20)11(9-10-5-1-3-7-13(10)19)16-18-12-6-2-4-8-14(12)21-16/h1-9,19H,(H2,17,20)/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3386 kcal/mol

Physical Properties
Molecular Weight: 296.35 g/mol	logS: -4.07529	SlogP: 3.0278	Reactive groups: 1

Topological Properties
Globularity: 0.0397992	Sterimol/B1: 2.097	Sterimol/B2: 3.79672	Sterimol/B3: 4.5476
Sterimol/B4: 4.98277	Sterimol/L: 16.1729

Surface and Volume Properties
Accessible surface: 503.217	Positive charged surface: 281.822	Negative charged surface: 221.395	Volume: 265.375
Hydrophobic surface: 367.463	Hydrophilic surface: 135.754

Pharmacophoric Properties
Hydrogen bond donors: 2	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.