MMsINC Database Search


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MMsINC code: MMs00609514

Type: Neutral
Formula: C₂₀H₁₆N₂O₂S

SMILES:

S=C(Nc1ccc(O)cc1)NC(=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C20H16N2O2S/c23-18-12-10-17(11-13-18)21-20(25)22-19(24)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-13,23H,(H2,21,22,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.107 kcal/mol

Physical Properties
Molecular Weight: 348.426 g/mol	logS: -6.88279	SlogP: 4.186	Reactive groups: 0

Topological Properties
Globularity: 0.00789277	Sterimol/B1: 2.74142	Sterimol/B2: 2.89472	Sterimol/B3: 3.52035
Sterimol/B4: 4.86308	Sterimol/L: 21.2419

Surface and Volume Properties
Accessible surface: 606.319	Positive charged surface: 304.235	Negative charged surface: 290.945	Volume: 325.75
Hydrophobic surface: 445.463	Hydrophilic surface: 160.856

Pharmacophoric Properties
Hydrogen bond donors: 3	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.