MMsINC Database Search


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MMsINC code: MMs01945931

Type: Neutral
Formula: C₁₈H₁₆N₂O₂S

SMILES:

s1cc(nc1-c1cc(ncc1)CCC)-c1cc2OCOc2cc1

InChI:

InChI=1/C18H16N2O2S/c1-2-3-14-8-13(6-7-19-14)18-20-15(10-23-18)12-4-5-16-17(9-12)22-11-21-16/h4-10H,2-3,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1254 kcal/mol

Physical Properties
Molecular Weight: 324.404 g/mol	logS: -5.06269	SlogP: 4.55327	Reactive groups: 0

Topological Properties
Globularity: 0.0118884	Sterimol/B1: 2.54838	Sterimol/B2: 3.47289	Sterimol/B3: 4.58093
Sterimol/B4: 5.09879	Sterimol/L: 18.8102

Surface and Volume Properties
Accessible surface: 580.19	Positive charged surface: 364.183	Negative charged surface: 216.007	Volume: 305.25
Hydrophobic surface: 481.009	Hydrophilic surface: 99.181

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.