MMsINC Database Search


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MMsINC code: MMs00173706

Type: Neutral
Formula: C₂₀H₁₆N₂O₃S

SMILES:

s1cccc1C(=O)c1c2c(n(c1)CC(=O)NCc1occc1)cccc2

InChI:

InChI=1/C20H16N2O3S/c23-19(21-11-14-5-3-9-25-14)13-22-12-16(15-6-1-2-7-17(15)22)20(24)18-8-4-10-26-18/h1-10,12H,11,13H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5913 kcal/mol

Physical Properties
Molecular Weight: 364.425 g/mol	logS: -5.14031	SlogP: 4.376	Reactive groups: 0

Topological Properties
Globularity: 0.0298588	Sterimol/B1: 2.47536	Sterimol/B2: 2.97412	Sterimol/B3: 3.50361
Sterimol/B4: 10.7623	Sterimol/L: 17.6245

Surface and Volume Properties
Accessible surface: 625.09	Positive charged surface: 304.308	Negative charged surface: 314.938	Volume: 334.25
Hydrophobic surface: 523.681	Hydrophilic surface: 101.409

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.