MMsINC Database Search


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MMsINC code: MMs01353791

Type: Neutral
Formula: C₁₈H₂₀N₂O₃S

SMILES:

s1cccc1C(=O)CCC(=O)Nc1ccc(N2CCOCC2)cc1

InChI:

InChI=1/C18H20N2O3S/c21-16(17-2-1-13-24-17)7-8-18(22)19-14-3-5-15(6-4-14)20-9-11-23-12-10-20/h1-6,13H,7-12H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.083 kcal/mol

Physical Properties
Molecular Weight: 344.435 g/mol	logS: -3.47562	SlogP: 3.1863	Reactive groups: 0

Topological Properties
Globularity: 0.021946	Sterimol/B1: 3.00576	Sterimol/B2: 3.50562	Sterimol/B3: 3.53745
Sterimol/B4: 5.18411	Sterimol/L: 20.4398

Surface and Volume Properties
Accessible surface: 608.072	Positive charged surface: 387.261	Negative charged surface: 220.81	Volume: 322.625
Hydrophobic surface: 505.506	Hydrophilic surface: 102.566

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.