MMsINC Database Search


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MMsINC code: MMs00157077

Type: Neutral
Formula: C₁₈H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(ccc1)C(=O)Nc1cc(O)ccc1

InChI:

InChI=1/C18H20N2O4S/c21-16-8-5-7-15(13-16)19-18(22)14-6-4-9-17(12-14)25(23,24)20-10-2-1-3-11-20/h4-9,12-13,21H,1-3,10-11H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3335 kcal/mol

Physical Properties
Molecular Weight: 360.434 g/mol	logS: -3.66063	SlogP: 2.8191	Reactive groups: 0

Topological Properties
Globularity: 0.037233	Sterimol/B1: 2.41287	Sterimol/B2: 2.67358	Sterimol/B3: 4.8762
Sterimol/B4: 8.30171	Sterimol/L: 17.4243

Surface and Volume Properties
Accessible surface: 600.828	Positive charged surface: 360.952	Negative charged surface: 239.876	Volume: 326.5
Hydrophobic surface: 458.165	Hydrophilic surface: 142.663

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.