MMsINC Database Search


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MMsINC code: MMs00341293

Type: Neutral
Formula: C₁₈H₂₀N₂O₃S

SMILES:

S(=O)(=O)(NCCc1c2cc(OC)ccc2[nH]c1)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5454 kcal/mol

Physical Properties
Molecular Weight: 344.435 g/mol	logS: -3.33655	SlogP: 3.10497	Reactive groups: 0

Topological Properties
Globularity: 0.0726545	Sterimol/B1: 2.35416	Sterimol/B2: 3.54847	Sterimol/B3: 4.44677
Sterimol/B4: 8.28675	Sterimol/L: 17.4836

Surface and Volume Properties
Accessible surface: 613.645	Positive charged surface: 380.186	Negative charged surface: 228.595	Volume: 322.25
Hydrophobic surface: 479.2	Hydrophilic surface: 134.445

Pharmacophoric Properties
Hydrogen bond donors: 2	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.