MMsINC Database Search


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MMsINC code: MMs00072580

Type: Neutral
Formula: C₁₆H₁₄N₂O₂S

SMILES:

s1cccc1C(NC(=O)C)c1ccc2c(nccc2)c1O

InChI:

InChI=1/C16H14N2O2S/c1-10(19)18-15(13-5-3-9-21-13)12-7-6-11-4-2-8-17-14(11)16(12)20/h2-9,15,20H,1H3,(H,18,19)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2009 kcal/mol

Physical Properties
Molecular Weight: 298.366 g/mol	logS: -3.33953	SlogP: 3.3229	Reactive groups: 0

Topological Properties
Globularity: 0.170428	Sterimol/B1: 2.2829	Sterimol/B2: 3.34038	Sterimol/B3: 4.31518
Sterimol/B4: 9.44488	Sterimol/L: 12.9683

Surface and Volume Properties
Accessible surface: 512.524	Positive charged surface: 279.576	Negative charged surface: 227.587	Volume: 275
Hydrophobic surface: 422.994	Hydrophilic surface: 89.53

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.