MMsINC Database Search


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MMsINC code: MMs00783017

Type: Neutral
Formula: C₁₈H₁₆N₂OS

SMILES:

s1cc(C(=O)NCc2ncccc2)c(-c2ccccc2)c1C

InChI:

InChI=1/C18H16N2OS/c1-13-17(14-7-3-2-4-8-14)16(12-22-13)18(21)20-11-15-9-5-6-10-19-15/h2-10,12H,11H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7778 kcal/mol

Physical Properties
Molecular Weight: 308.405 g/mol	logS: -4.58721	SlogP: 4.31492	Reactive groups: 0

Topological Properties
Globularity: 0.0688679	Sterimol/B1: 3.01661	Sterimol/B2: 3.20468	Sterimol/B3: 4.16119
Sterimol/B4: 7.48979	Sterimol/L: 15.4978

Surface and Volume Properties
Accessible surface: 560.547	Positive charged surface: 320.661	Negative charged surface: 239.885	Volume: 299
Hydrophobic surface: 518.21	Hydrophilic surface: 42.337

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.