MMsINC Database Search


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MMsINC code: MMs00322238

Type: Neutral
Formula: C₁₇H₁₄N₂O₂S

SMILES:

S1C(C)C(=O)N(C12c1c(NC2=O)cccc1)c1ccccc1

InChI:

InChI=1/C17H14N2O2S/c1-11-15(20)19(12-7-3-2-4-8-12)17(22-11)13-9-5-6-10-14(13)18-16(17)21/h2-11H,1H3,(H,18,21)/t11-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.129 kcal/mol

Physical Properties
Molecular Weight: 310.377 g/mol	logS: -5.1237	SlogP: 3.2715	Reactive groups: 0

Topological Properties
Globularity: 0.332214	Sterimol/B1: 2.48036	Sterimol/B2: 3.46123	Sterimol/B3: 5.41547
Sterimol/B4: 8.30446	Sterimol/L: 11.3786

Surface and Volume Properties
Accessible surface: 490.573	Positive charged surface: 254.224	Negative charged surface: 236.349	Volume: 283
Hydrophobic surface: 344.307	Hydrophilic surface: 146.266

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

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.