MMsINC Database Search


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MMsINC code: MMs00794889

Type: Neutral
Formula: C₁₅H₂₀N₂O₂S

SMILES:

S=C(N1CCCCC1)C(=O)Nc1ccc(OCC)cc1

InChI:

InChI=1/C15H20N2O2S/c1-2-19-13-8-6-12(7-9-13)16-14(18)15(20)17-10-4-3-5-11-17/h6-9H,2-5,10-11H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1184 kcal/mol

Physical Properties
Molecular Weight: 292.403 g/mol	logS: -4.25719	SlogP: 2.8371	Reactive groups: 0

Topological Properties
Globularity: 0.0422586	Sterimol/B1: 2.53165	Sterimol/B2: 3.31685	Sterimol/B3: 3.78558
Sterimol/B4: 6.05467	Sterimol/L: 17.7681

Surface and Volume Properties
Accessible surface: 554.024	Positive charged surface: 365.409	Negative charged surface: 188.615	Volume: 285.5
Hydrophobic surface: 433.974	Hydrophilic surface: 120.05

Pharmacophoric Properties
Hydrogen bond donors: 1	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.