MMsINC Database Search


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MMsINC code: MMs00724952

Type: Neutral
Formula: C₂₁H₁₆N₂O₂S

SMILES:

s1c2c(nc1-c1ccccc1NC(=O)c1ccccc1OC)cccc2

InChI:

InChI=1/C21H16N2O2S/c1-25-18-12-6-3-9-15(18)20(24)22-16-10-4-2-8-14(16)21-23-17-11-5-7-13-19(17)26-21/h2-13H,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.225 kcal/mol

Physical Properties
Molecular Weight: 360.437 g/mol	logS: -6.77602	SlogP: 5.2242	Reactive groups: 0

Topological Properties
Globularity: 0.0563054	Sterimol/B1: 2.1068	Sterimol/B2: 5.11143	Sterimol/B3: 5.75849
Sterimol/B4: 6.89527	Sterimol/L: 16.0505

Surface and Volume Properties
Accessible surface: 600.203	Positive charged surface: 363.971	Negative charged surface: 236.231	Volume: 335.375
Hydrophobic surface: 546.682	Hydrophilic surface: 53.521

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.