MMsINC Database Search


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MMsINC code: MMs00104284

Type: Neutral
Formula: C₁₇H₁₉NO₄S

SMILES:

S(=O)(=O)(N1c2c(CC1C)cccc2)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C17H19NO4S/c1-12-10-13-6-4-5-7-15(13)18(12)23(19,20)14-8-9-16(21-2)17(11-14)22-3/h4-9,11-12H,10H2,1-3H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6209 kcal/mol

Physical Properties
Molecular Weight: 333.408 g/mol	logS: -3.73414	SlogP: 2.84367	Reactive groups: 0

Topological Properties
Globularity: 0.12675	Sterimol/B1: 2.52133	Sterimol/B2: 2.68382	Sterimol/B3: 5.25278
Sterimol/B4: 7.33508	Sterimol/L: 13.6948

Surface and Volume Properties
Accessible surface: 538.718	Positive charged surface: 358.744	Negative charged surface: 179.974	Volume: 304.375
Hydrophobic surface: 457.79	Hydrophilic surface: 80.928

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.