MMsINC Database Search


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MMsINC code: MMs00653666

Type: Neutral
Formula: C₁₇H₁₈N₂O₂S

SMILES:

s1c(ccc1C)C(=O)Nc1ccc(cc1)C(=O)N1CCCC1

InChI:

InChI=1/C17H18N2O2S/c1-12-4-9-15(22-12)16(20)18-14-7-5-13(6-8-14)17(21)19-10-2-3-11-19/h4-9H,2-3,10-11H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2389 kcal/mol

Physical Properties
Molecular Weight: 314.409 g/mol	logS: -4.06745	SlogP: 3.54482	Reactive groups: 0

Topological Properties
Globularity: 0.0330348	Sterimol/B1: 2.6992	Sterimol/B2: 2.7011	Sterimol/B3: 3.93736
Sterimol/B4: 5.77246	Sterimol/L: 18.8552

Surface and Volume Properties
Accessible surface: 567.444	Positive charged surface: 338.892	Negative charged surface: 228.552	Volume: 297.5
Hydrophobic surface: 489.294	Hydrophilic surface: 78.15

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.