MMsINC Database Search


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MMsINC code: MMs02512036

Type: Neutral
Formula: C₂₀H₁₆N₂O₃S

SMILES:

S(=O)(=O)(n1c2c(cc1C(O)c1ccncc1)cccc2)c1ccccc1

InChI:

InChI=1/C20H16N2O3S/c23-20(15-10-12-21-13-11-15)19-14-16-6-4-5-9-18(16)22(19)26(24,25)17-7-2-1-3-8-17/h1-14,20,23H/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.937 kcal/mol

Physical Properties
Molecular Weight: 364.425 g/mol	logS: -4.04944	SlogP: 3.4505	Reactive groups: 0

Topological Properties
Globularity: 0.176881	Sterimol/B1: 2.83436	Sterimol/B2: 3.28717	Sterimol/B3: 5.07646
Sterimol/B4: 9.46095	Sterimol/L: 14.4267

Surface and Volume Properties
Accessible surface: 565.098	Positive charged surface: 303.768	Negative charged surface: 255.792	Volume: 329.25
Hydrophobic surface: 474.766	Hydrophilic surface: 90.332

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.