MMsINC Database Search


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MMsINC code: MMs00613402

Type: Neutral
Formula: C₁₅H₂₂N₂O₂S

SMILES:

S(C)c1cc(NC2CCN(CC2)C(OCC)=O)ccc1

InChI:

InChI=1/C15H22N2O2S/c1-3-19-15(18)17-9-7-12(8-10-17)16-13-5-4-6-14(11-13)20-2/h4-6,11-12,16H,3,7-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7708 kcal/mol

Physical Properties
Molecular Weight: 294.419 g/mol	logS: -3.22573	SlogP: 3.4413	Reactive groups: 0

Topological Properties
Globularity: 0.0510755	Sterimol/B1: 2.03631	Sterimol/B2: 3.13551	Sterimol/B3: 4.36831
Sterimol/B4: 6.60367	Sterimol/L: 18.8935

Surface and Volume Properties
Accessible surface: 557.592	Positive charged surface: 380.424	Negative charged surface: 177.168	Volume: 292.875
Hydrophobic surface: 443.943	Hydrophilic surface: 113.649

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.