MMsINC Database Search


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MMsINC code: MMs00836423

Type: Neutral
Formula: C₁₈H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(ccc1C)C(=O)Nc1ccccc1

InChI:

InChI=1/C18H20N2O3S/c1-14-9-10-15(18(21)19-16-7-3-2-4-8-16)13-17(14)24(22,23)20-11-5-6-12-20/h2-4,7-10,13H,5-6,11-12H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4626 kcal/mol

Physical Properties
Molecular Weight: 344.435 g/mol	logS: -3.98128	SlogP: 3.03182	Reactive groups: 0

Topological Properties
Globularity: 0.0483667	Sterimol/B1: 2.57118	Sterimol/B2: 3.83296	Sterimol/B3: 4.16793
Sterimol/B4: 6.65789	Sterimol/L: 17.5949

Surface and Volume Properties
Accessible surface: 576.467	Positive charged surface: 335.473	Negative charged surface: 240.994	Volume: 318.125
Hydrophobic surface: 481.611	Hydrophilic surface: 94.856

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.