MMsINC Database Search


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MMsINC code: MMs00978453

Type: Neutral
Formula: C₁₈H₂₄N₂O₃S

SMILES:

S(CC(=O)NCCCOC(C)C)C1=CC(=O)N(c2c1cccc2)C

InChI:

InChI=1/C18H24N2O3S/c1-13(2)23-10-6-9-19-17(21)12-24-16-11-18(22)20(3)15-8-5-4-7-14(15)16/h4-5,7-8,11,13H,6,9-10,12H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.689 kcal/mol

Physical Properties
Molecular Weight: 348.467 g/mol	logS: -4.33803	SlogP: 2.6684	Reactive groups: 0

Topological Properties
Globularity: 0.0139513	Sterimol/B1: 2.50036	Sterimol/B2: 3.9642	Sterimol/B3: 4.15774
Sterimol/B4: 6.13659	Sterimol/L: 21.2321

Surface and Volume Properties
Accessible surface: 653.957	Positive charged surface: 444.382	Negative charged surface: 209.574	Volume: 340
Hydrophobic surface: 486.573	Hydrophilic surface: 167.384

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.