MMsINC Database Search


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MMsINC code: MMs00681299

Type: Neutral
Formula: C₂₁H₁₆N₂O₂S

SMILES:

S(CC(=O)Nc1ccc(cc1)-c1oc2c(n1)cccc2)c1ccccc1

InChI:

InChI=1/C21H16N2O2S/c24-20(14-26-17-6-2-1-3-7-17)22-16-12-10-15(11-13-16)21-23-18-8-4-5-9-19(18)25-21/h1-13H,14H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1291 kcal/mol

Physical Properties
Molecular Weight: 360.437 g/mol	logS: -7.71838	SlogP: 5.2256	Reactive groups: 0

Topological Properties
Globularity: 0.00607381	Sterimol/B1: 2.4494	Sterimol/B2: 2.8352	Sterimol/B3: 4.19127
Sterimol/B4: 4.41578	Sterimol/L: 22.65

Surface and Volume Properties
Accessible surface: 636.666	Positive charged surface: 345.848	Negative charged surface: 290.817	Volume: 338.375
Hydrophobic surface: 521.116	Hydrophilic surface: 115.55

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.