MMsINC Database Search


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MMsINC code: MMs00254534

Type: Neutral
Formula: C₁₇H₁₂N₂O₂S

SMILES:

s1cccc1C(=O)Nc1ccc(cc1)C(=O)c1ccncc1

InChI:

InChI=1/C17H12N2O2S/c20-16(13-7-9-18-10-8-13)12-3-5-14(6-4-12)19-17(21)15-2-1-11-22-15/h1-11H,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.596 kcal/mol

Physical Properties
Molecular Weight: 308.361 g/mol	logS: -3.97621	SlogP: 3.6264	Reactive groups: 0

Topological Properties
Globularity: 0.0278746	Sterimol/B1: 2.60681	Sterimol/B2: 3.14577	Sterimol/B3: 3.48562
Sterimol/B4: 5.95598	Sterimol/L: 17.8903

Surface and Volume Properties
Accessible surface: 530.703	Positive charged surface: 284.351	Negative charged surface: 246.351	Volume: 282.625
Hydrophobic surface: 438.101	Hydrophilic surface: 92.602

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.