MMsINC Database Search


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MMsINC code: MMs00438832

Type: Neutral
Formula: C₁₈H₁₆N₂O₃S

SMILES:

S1\C(=C/c2cc(OCc3ccccc3)c(OC)cc2)\C(=O)NC1=N

InChI:

InChI=1/C18H16N2O3S/c1-22-14-8-7-13(10-16-17(21)20-18(19)24-16)9-15(14)23-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H2,19,20,21)/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.691 kcal/mol

Physical Properties
Molecular Weight: 340.403 g/mol	logS: -5.16008	SlogP: 3.67927	Reactive groups: 0

Topological Properties
Globularity: 0.0482322	Sterimol/B1: 2.25145	Sterimol/B2: 3.41163	Sterimol/B3: 4.02505
Sterimol/B4: 9.4147	Sterimol/L: 18.4534

Surface and Volume Properties
Accessible surface: 606.804	Positive charged surface: 359.527	Negative charged surface: 247.277	Volume: 309.875
Hydrophobic surface: 414.857	Hydrophilic surface: 191.947

Pharmacophoric Properties
Hydrogen bond donors: 2	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.