MMsINC Database Search


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MMsINC code: MMs00889806

Type: Neutral
Formula: C₁₆H₁₈N₂O₂S

SMILES:

s1cccc1C(=O)NCC(=O)NCCc1ccc(cc1)C

InChI:

InChI=1/C16H18N2O2S/c1-12-4-6-13(7-5-12)8-9-17-15(19)11-18-16(20)14-3-2-10-21-14/h2-7,10H,8-9,11H2,1H3,(H,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6619 kcal/mol

Physical Properties
Molecular Weight: 302.398 g/mol	logS: -3.81354	SlogP: 2.14519	Reactive groups: 0

Topological Properties
Globularity: 0.0285956	Sterimol/B1: 3.22523	Sterimol/B2: 3.61764	Sterimol/B3: 3.61819
Sterimol/B4: 5.07408	Sterimol/L: 20.4403

Surface and Volume Properties
Accessible surface: 582.255	Positive charged surface: 324.721	Negative charged surface: 257.535	Volume: 295.5
Hydrophobic surface: 481.8	Hydrophilic surface: 100.455

Pharmacophoric Properties
Hydrogen bond donors: 2	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.