MMsINC Database Search


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MMsINC code: MMs00794658

Type: Neutral
Formula: C₁₅H₂₀N₂O₂S

SMILES:

S=C(NC1CCCCC1)C(=O)Nc1cc(OC)ccc1

InChI:

InChI=1/C15H20N2O2S/c1-19-13-9-5-8-12(10-13)16-14(18)15(20)17-11-6-3-2-4-7-11/h5,8-11H,2-4,6-7H2,1H3,(H,16,18)(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1989 kcal/mol

Physical Properties
Molecular Weight: 292.403 g/mol	logS: -4.51602	SlogP: 2.8834	Reactive groups: 0

Topological Properties
Globularity: 0.024693	Sterimol/B1: 2.54781	Sterimol/B2: 3.03765	Sterimol/B3: 3.84847
Sterimol/B4: 6.54839	Sterimol/L: 17.1703

Surface and Volume Properties
Accessible surface: 545.614	Positive charged surface: 367.549	Negative charged surface: 178.064	Volume: 285.375
Hydrophobic surface: 426.097	Hydrophilic surface: 119.517

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.