MMsINC Database Search


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MMsINC code: MMs00097359

Type: Neutral
Formula: C₁₇H₁₈N₂O₂S

SMILES:

s1cccc1C(=O)N1CCCC1C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C17H18N2O2S/c1-12-6-8-13(9-7-12)18-16(20)14-4-2-10-19(14)17(21)15-5-3-11-22-15/h3,5-9,11,14H,2,4,10H2,1H3,(H,18,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9619 kcal/mol

Physical Properties
Molecular Weight: 314.409 g/mol	logS: -4.25442	SlogP: 3.29982	Reactive groups: 0

Topological Properties
Globularity: 0.0861335	Sterimol/B1: 2.99654	Sterimol/B2: 3.94222	Sterimol/B3: 4.64749
Sterimol/B4: 6.59707	Sterimol/L: 16.4057

Surface and Volume Properties
Accessible surface: 560.597	Positive charged surface: 321.167	Negative charged surface: 239.43	Volume: 298.125
Hydrophobic surface: 503.882	Hydrophilic surface: 56.715

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.