MMsINC Database Search


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MMsINC code: MMs01621793

Type: Neutral
Formula: C₁₈H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(ccc1)C(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C18H20N2O3S/c1-14-6-4-8-16(12-14)19-18(21)15-7-5-9-17(13-15)24(22,23)20-10-2-3-11-20/h4-9,12-13H,2-3,10-11H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1748 kcal/mol

Physical Properties
Molecular Weight: 344.435 g/mol	logS: -4.29473	SlogP: 3.03182	Reactive groups: 0

Topological Properties
Globularity: 0.0443459	Sterimol/B1: 3.55758	Sterimol/B2: 4.63867	Sterimol/B3: 4.94582
Sterimol/B4: 5.1888	Sterimol/L: 17.5384

Surface and Volume Properties
Accessible surface: 590.406	Positive charged surface: 354.438	Negative charged surface: 235.969	Volume: 321.875
Hydrophobic surface: 493.664	Hydrophilic surface: 96.742

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.