MMsINC Database Search


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MMsINC code: MMs00964006

Type: Neutral
Formula: C₁₈H₁₄N₂O₂S

SMILES:

s1c-2c(cc1C(=O)NCc1cccnc1)COc1c-2cccc1

InChI:

InChI=1/C18H14N2O2S/c21-18(20-10-12-4-3-7-19-9-12)16-8-13-11-22-15-6-2-1-5-14(15)17(13)23-16/h1-9H,10-11H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.536 kcal/mol

Physical Properties
Molecular Weight: 322.388 g/mol	logS: -4.4154	SlogP: 4.1653	Reactive groups: 0

Topological Properties
Globularity: 0.0325731	Sterimol/B1: 2.54406	Sterimol/B2: 3.49156	Sterimol/B3: 3.74808
Sterimol/B4: 7.46885	Sterimol/L: 16.7067

Surface and Volume Properties
Accessible surface: 565.859	Positive charged surface: 339.096	Negative charged surface: 226.763	Volume: 297.75
Hydrophobic surface: 474.053	Hydrophilic surface: 91.806

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.