MMsINC Database Search


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MMsINC code: MMs01517139

Type: Neutral
Formula: C₁₈H₁₆N₂O₂S

SMILES:

S(Cc1cc(ccc1OC)C(=O)C)c1ncnc2c1cccc2

InChI:

InChI=1/C18H16N2O2S/c1-12(21)13-7-8-17(22-2)14(9-13)10-23-18-15-5-3-4-6-16(15)19-11-20-18/h3-9,11H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4133 kcal/mol

Physical Properties
Molecular Weight: 324.404 g/mol	logS: -5.59763	SlogP: 4.3997	Reactive groups: 0

Topological Properties
Globularity: 0.103315	Sterimol/B1: 2.71879	Sterimol/B2: 4.34822	Sterimol/B3: 5.24916
Sterimol/B4: 8.22338	Sterimol/L: 16.4745

Surface and Volume Properties
Accessible surface: 579.892	Positive charged surface: 367.44	Negative charged surface: 206.887	Volume: 303.375
Hydrophobic surface: 443.727	Hydrophilic surface: 136.165

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.