MMsINC Database Search


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MMsINC code: MMs00276327

Type: Neutral
Formula: C₁₈H₂₀N₂O₄S

SMILES:

S(=O)(=O)(NC(=O)CCCC)c1ccc(NC(=O)c2ccccc2)cc1

InChI:

InChI=1/C18H20N2O4S/c1-2-3-9-17(21)20-25(23,24)16-12-10-15(11-13-16)19-18(22)14-7-5-4-6-8-14/h4-8,10-13H,2-3,9H2,1H3,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5553 kcal/mol

Physical Properties
Molecular Weight: 360.434 g/mol	logS: -5.01962	SlogP: 2.934	Reactive groups: 0

Topological Properties
Globularity: 0.0394727	Sterimol/B1: 2.08	Sterimol/B2: 3.20423	Sterimol/B3: 3.80677
Sterimol/B4: 9.20072	Sterimol/L: 18.5798

Surface and Volume Properties
Accessible surface: 635.669	Positive charged surface: 364.129	Negative charged surface: 271.54	Volume: 328.875
Hydrophobic surface: 473.358	Hydrophilic surface: 162.311

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.