MMsINC Database Search


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MMsINC code: MMs03888930

Type: Neutral
Formula: C₁₇H₁₄N₂O₂S

SMILES:

S(CC(=O)Nc1ccccc1O)c1c2ncccc2ccc1

InChI:

InChI=1/C17H14N2O2S/c20-14-8-2-1-7-13(14)19-16(21)11-22-15-9-3-5-12-6-4-10-18-17(12)15/h1-10,20H,11H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.179 kcal/mol

Physical Properties
Molecular Weight: 310.377 g/mol	logS: -4.6293	SlogP: 3.6712	Reactive groups: 0

Topological Properties
Globularity: 0.0142852	Sterimol/B1: 2.2293	Sterimol/B2: 3.21952	Sterimol/B3: 3.46461
Sterimol/B4: 6.57383	Sterimol/L: 17.58

Surface and Volume Properties
Accessible surface: 547.03	Positive charged surface: 321.957	Negative charged surface: 219.493	Volume: 286.25
Hydrophobic surface: 417.836	Hydrophilic surface: 129.194

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.