MMsINC Database Search


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MMsINC code: MMs01047307

Type: Neutral
Formula: C₁₅H₂₀N₂O₃S

SMILES:

S1CCN(c2c1cccc2)C(=O)CCC(=O)NCCOC

InChI:

InChI=1/C15H20N2O3S/c1-20-10-8-16-14(18)6-7-15(19)17-9-11-21-13-5-3-2-4-12(13)17/h2-5H,6-11H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7152 kcal/mol

Physical Properties
Molecular Weight: 308.402 g/mol	logS: -2.73027	SlogP: 1.6681	Reactive groups: 0

Topological Properties
Globularity: 0.0187597	Sterimol/B1: 2.73061	Sterimol/B2: 3.31351	Sterimol/B3: 3.61422
Sterimol/B4: 6.67151	Sterimol/L: 18.2256

Surface and Volume Properties
Accessible surface: 570.422	Positive charged surface: 417.93	Negative charged surface: 152.492	Volume: 291.5
Hydrophobic surface: 455.83	Hydrophilic surface: 114.592

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.