MMsINC Database Search


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MMsINC code: MMs00080341

Type: Neutral
Formula: C₁₈H₂₀N₂O₂S

SMILES:

s1c(C)c(C)c(C(=O)N2CCCC2)c1NC(=O)c1ccccc1

InChI:

InChI=1/C18H20N2O2S/c1-12-13(2)23-17(15(12)18(22)20-10-6-7-11-20)19-16(21)14-8-4-3-5-9-14/h3-5,8-9H,6-7,10-11H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9379 kcal/mol

Physical Properties
Molecular Weight: 328.436 g/mol	logS: -4.38626	SlogP: 3.85324	Reactive groups: 0

Topological Properties
Globularity: 0.0832386	Sterimol/B1: 3.33602	Sterimol/B2: 4.77676	Sterimol/B3: 5.10898
Sterimol/B4: 7.41361	Sterimol/L: 14.5025

Surface and Volume Properties
Accessible surface: 574.323	Positive charged surface: 344.049	Negative charged surface: 230.274	Volume: 316
Hydrophobic surface: 516.47	Hydrophilic surface: 57.853

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.