MMsINC Database Search


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MMsINC code: MMs00920243

Type: Neutral
Formula: C₁₆H₁₄N₂O₂S

SMILES:

s1cccc1-c1onc(c1)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C16H14N2O2S/c1-11(12-6-3-2-4-7-12)17-16(19)13-10-14(20-18-13)15-8-5-9-21-15/h2-11H,1H3,(H,17,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3541 kcal/mol

Physical Properties
Molecular Weight: 298.366 g/mol	logS: -4.44312	SlogP: 3.9896	Reactive groups: 0

Topological Properties
Globularity: 0.0377891	Sterimol/B1: 2.21368	Sterimol/B2: 2.33934	Sterimol/B3: 4.73605
Sterimol/B4: 6.33352	Sterimol/L: 17.674

Surface and Volume Properties
Accessible surface: 547.277	Positive charged surface: 264.893	Negative charged surface: 282.383	Volume: 278.125
Hydrophobic surface: 456.983	Hydrophilic surface: 90.294

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