MMsINC Database Search


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MMsINC code: MMs01998431

Type: Neutral
Formula: C₁₈H₂₄N₂O₃S

SMILES:

S1C(CC)C(=O)N(CC(=O)NCCc2ccccc2)C(=O)C1CC

InChI:

InChI=1/C18H24N2O3S/c1-3-14-17(22)20(18(23)15(4-2)24-14)12-16(21)19-11-10-13-8-6-5-7-9-13/h5-9,14-15H,3-4,10-12H2,1-2H3,(H,19,21)/t14-,15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1544 kcal/mol

Physical Properties
Molecular Weight: 348.467 g/mol	logS: -4.24505	SlogP: 2.00447	Reactive groups: 0

Topological Properties
Globularity: 0.0821819	Sterimol/B1: 2.41058	Sterimol/B2: 2.62736	Sterimol/B3: 5.25945
Sterimol/B4: 8.36214	Sterimol/L: 16.9995

Surface and Volume Properties
Accessible surface: 627.454	Positive charged surface: 413.794	Negative charged surface: 213.66	Volume: 339.625
Hydrophobic surface: 471.452	Hydrophilic surface: 156.002

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.