MMsINC Database Search


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MMsINC code: MMs01919651

Type: Neutral
Formula: C₁₈H₁₈N₂O₂S

SMILES:

s1cccc1C(=O)N(CC1=Cc2c(NC1=O)cccc2)CCC

InChI:

InChI=1/C18H18N2O2S/c1-2-9-20(18(22)16-8-5-10-23-16)12-14-11-13-6-3-4-7-15(13)19-17(14)21/h3-8,10-11H,2,9,12H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4543 kcal/mol

Physical Properties
Molecular Weight: 326.42 g/mol	logS: -4.39491	SlogP: 3.636	Reactive groups: 0

Topological Properties
Globularity: 0.0942689	Sterimol/B1: 2.32051	Sterimol/B2: 3.0421	Sterimol/B3: 4.4014
Sterimol/B4: 8.18598	Sterimol/L: 15.1196

Surface and Volume Properties
Accessible surface: 541.431	Positive charged surface: 316.279	Negative charged surface: 225.153	Volume: 304.375
Hydrophobic surface: 435.789	Hydrophilic surface: 105.642

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.